Molecule structure of Dimethylol thiourea (CAS NO.3084-25-1):
IUPAC Name: 1,3-Bis(hydroxymethyl)thiourea
Molecular Weight: 136.17282 g/mol
Molecular Formula: C3H8N2O2S
Density: 1.423 g/cm3
Boiling Point: 286.2 °C at 760 mmHg
Flash Point: 126.9 °C
Index of Refraction: 1.617
Molar Refractivity: 33.49 cm3
Molar Volume: 95.6 cm3
Polarizability: 13.27×10-24 cm3
Surface Tension: 81.4 dyne/cm
Enthalpy of Vaporization: 60.96 kJ/mol
Vapour Pressure: 0.000303 mmHg at 25 °C
XLogP3: -1.3
H-Bond Donor: 4
H-Bond Acceptor: 2
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 136.030648
MonoIsotopic Mass: 136.030648
Topological Polar Surface Area: 64.5
Heavy Atom Count: 8
Complexity: 69.7
Canonical SMILES: C(NC(=S)NCO)O
InChI: InChI=1S/C3H8N2O2S/c6-1-4-3(8)5-2-7/h6-7H,1-2H2,(H2,4,5,8)
InChIKey: ORGWCTHQVYSUNL-UHFFFAOYSA-N
EINECS of Dimethylol thiourea (CAS NO.3084-25-1): 221-389-5
1. | ipr-mus LD50:1000 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
Reported in EPA TSCA Inventory.
Moderately toxic by intraperitoneal route. When heated to decomposition it emits very toxic fumes of NOx and SOx.
Dimethylol thiourea (CAS NO.3084-25-1) is also named as 4-03-00-00353 (Beilstein Handbook Reference) ; BRN 1721941 ; Dimethylolthiourea ; N,N'-Bis(hydroxymethyl)thiourea ; USAF B-74 ; 1,3-(Bis(hydroxymethyl))thiourea ; Thiourea, N,N'-bis(hydroxymethyl)- ; Urea, 1,3-bis(hydroxymethyl)-2-thio- .
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