1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea

C7H12N4OS — CID 15165843

IUPAC1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea
SMILESCNC(=O)Nc1cn(C)c(=S)n1C
InChIInChI=1S/C7H12N4OS/c1-8-6(12)9-5-4-10(2)7(13)11(5)3/h4H,1-3H3,(H2,8,9,12)
InChIKeyDUJKRQJFGYOXRL-UHFFFAOYSA-N
MW200.27 g/mol
LogP0.84
Rot. Bonds1

About 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea

1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea (PubChem CID 15165843) has the molecular formula C7H12N4OS and a molecular weight of 200.27 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea
PubChem CID15165843
Molecular FormulaC7H12N4OS
Molecular Weight200.27 g/mol
Exact Mass200.07
IUPAC Name1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea
SMILESCNC(=O)Nc1cn(C)c(=S)n1C
InChIInChI=1S/C7H12N4OS/c1-8-6(12)9-5-4-10(2)7(13)11(5)3/h4H,1-3H3,(H2,8,9,12)
InChIKeyDUJKRQJFGYOXRL-UHFFFAOYSA-N
XLogP0.84
TPSA50.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea?
The IUPAC name of 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea (CID 15165843) is 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea.
What is the SMILES notation for 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea?
The canonical SMILES for 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea is CNC(=O)Nc1cn(C)c(=S)n1C.
What is the InChIKey of 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea?
The InChIKey is DUJKRQJFGYOXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4OS/c1-8-6(12)9-5-4-10(2)7(13)11(5)3/h4H,1-3H3,(H2,8,9,12).
What are the key properties of 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea?
1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea has a molecular weight of 200.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-sulfanylideneimidazol-4-yl)-3-methylurea is sourced from PubChem (CID 15165843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).