1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea

C13H16N4O3S3 — CID 45058916

IUPAC1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea
SMILESCc1ccc(S(=O)(=O)NNC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIInChI=1S/C13H16N4O3S3/c1-8-4-6-10(7-5-8)23(19,20)16-15-12(18)14-11-9(2)17(3)13(21)22-11/h4-7,16H,1-3H3,(H2,14,15,18)
InChIKeyGDUUNOVIYRMBTH-UHFFFAOYSA-N
MW372.50 g/mol
LogP2.45
Rot. Bonds4

About 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea

1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea (PubChem CID 45058916) has the molecular formula C13H16N4O3S3 and a molecular weight of 372.50 g/mol. Its IUPAC name is 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea.

Molecular Properties

Compound Name1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea
PubChem CID45058916
Molecular FormulaC13H16N4O3S3
Molecular Weight372.50 g/mol
Exact Mass372.04
IUPAC Name1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea
SMILESCc1ccc(S(=O)(=O)NNC(=O)Nc2sc(=S)n(C)c2C)cc1
InChIInChI=1S/C13H16N4O3S3/c1-8-4-6-10(7-5-8)23(19,20)16-15-12(18)14-11-9(2)17(3)13(21)22-11/h4-7,16H,1-3H3,(H2,14,15,18)
InChIKeyGDUUNOVIYRMBTH-UHFFFAOYSA-N
XLogP2.45
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea?
The IUPAC name of 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea (CID 45058916) is 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea.
What is the SMILES notation for 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea?
The canonical SMILES for 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea is Cc1ccc(S(=O)(=O)NNC(=O)Nc2sc(=S)n(C)c2C)cc1.
What is the InChIKey of 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea?
The InChIKey is GDUUNOVIYRMBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3S3/c1-8-4-6-10(7-5-8)23(19,20)16-15-12(18)14-11-9(2)17(3)13(21)22-11/h4-7,16H,1-3H3,(H2,14,15,18).
What are the key properties of 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea?
1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea has a molecular weight of 372.50 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethyl-2-sulfanylidene-1,3-thiazol-5-yl)-3-[(4-methylphenyl)sulfonylamino]urea is sourced from PubChem (CID 45058916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).