1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea

C15H20ClN3OS2 — CID 3344808

IUPAC1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20ClN3OS2/c16-11-6-8-13(9-7-11)22-10-14(20)18-19-15(21)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,20)(H2,17,19,21)
InChIKeyHYBBLOBPGSJGAE-UHFFFAOYSA-N
MW357.93 g/mol
LogP3.26
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea

1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea (PubChem CID 3344808) has the molecular formula C15H20ClN3OS2 and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
PubChem CID3344808
Molecular FormulaC15H20ClN3OS2
Molecular Weight357.93 g/mol
Exact Mass357.07
IUPAC Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
SMILESO=C(CSc1ccc(Cl)cc1)NNC(=S)NC1CCCCC1
InChIInChI=1S/C15H20ClN3OS2/c16-11-6-8-13(9-7-11)22-10-14(20)18-19-15(21)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,20)(H2,17,19,21)
InChIKeyHYBBLOBPGSJGAE-UHFFFAOYSA-N
XLogP3.26
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea 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-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea (CID 3344808) is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea is O=C(CSc1ccc(Cl)cc1)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
The InChIKey is HYBBLOBPGSJGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3OS2/c16-11-6-8-13(9-7-11)22-10-14(20)18-19-15(21)17-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea?
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea has a molecular weight of 357.93 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea is sourced from PubChem (CID 3344808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).