1,1-dimethyl-3-(methylcarbamothioyl)thiourea

C5H11N3S2 — CID 3004022

IUPAC1,1-dimethyl-3-(methylcarbamothioyl)thiourea
SMILESCNC(=S)NC(=S)N(C)C
InChIInChI=1S/C5H11N3S2/c1-6-4(9)7-5(10)8(2)3/h1-3H3,(H2,6,7,9,10)
InChIKeyZFNHECIXLFHBIG-UHFFFAOYSA-N
MW177.30 g/mol
LogP-0.07
Rot. Bonds

About 1,1-dimethyl-3-(methylcarbamothioyl)thiourea

1,1-dimethyl-3-(methylcarbamothioyl)thiourea (PubChem CID 3004022) has the molecular formula C5H11N3S2 and a molecular weight of 177.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-(methylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(methylcarbamothioyl)thiourea
PubChem CID3004022
Molecular FormulaC5H11N3S2
Molecular Weight177.30 g/mol
Exact Mass177.04
IUPAC Name1,1-dimethyl-3-(methylcarbamothioyl)thiourea
SMILESCNC(=S)NC(=S)N(C)C
InChIInChI=1S/C5H11N3S2/c1-6-4(9)7-5(10)8(2)3/h1-3H3,(H2,6,7,9,10)
InChIKeyZFNHECIXLFHBIG-UHFFFAOYSA-N
XLogP-0.07
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.30
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(methylcarbamothioyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(methylcarbamothioyl)thiourea (CID 3004022) is 1,1-dimethyl-3-(methylcarbamothioyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(methylcarbamothioyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(methylcarbamothioyl)thiourea is CNC(=S)NC(=S)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(methylcarbamothioyl)thiourea?
The InChIKey is ZFNHECIXLFHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S2/c1-6-4(9)7-5(10)8(2)3/h1-3H3,(H2,6,7,9,10).
What are the key properties of 1,1-dimethyl-3-(methylcarbamothioyl)thiourea?
1,1-dimethyl-3-(methylcarbamothioyl)thiourea has a molecular weight of 177.30 g/mol, XLogP of -0.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(methylcarbamothioyl)thiourea is sourced from PubChem (CID 3004022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).