1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C16H22ClN3OS2 — CID 8730613

IUPAC1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS2/c1-11-4-2-3-5-14(11)18-16(22)20-19-15(21)10-23-13-8-6-12(17)7-9-13/h6-9,11,14H,2-5,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,14-/m0/s1
InChIKeyZWJMFGGFUABDGE-FZMZJTMJSA-N
MW371.96 g/mol
LogP3.51
Rot. Bonds4

About 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8730613) has the molecular formula C16H22ClN3OS2 and a molecular weight of 371.96 g/mol. Its IUPAC name is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID8730613
Molecular FormulaC16H22ClN3OS2
Molecular Weight371.96 g/mol
Exact Mass371.09
IUPAC Name1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C16H22ClN3OS2/c1-11-4-2-3-5-14(11)18-16(22)20-19-15(21)10-23-13-8-6-12(17)7-9-13/h6-9,11,14H,2-5,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,14-/m0/s1
InChIKeyZWJMFGGFUABDGE-FZMZJTMJSA-N
XLogP3.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.96
LogP ≤ 53.51
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'}

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Related Compounds

1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-cyclohexylthiourea
CID 3344808
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 42967430
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945831
2-(4-chlorophenyl)sulfanyl-N-cyclododecylacetamide
CID 19203546
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
2-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 9403960

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 8730613) is 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)NNC(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is ZWJMFGGFUABDGE-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H22ClN3OS2/c1-11-4-2-3-5-14(11)18-16(22)20-19-15(21)10-23-13-8-6-12(17)7-9-13/h6-9,11,14H,2-5,10H2,1H3,(H,19,21)(H2,18,20,22)/t11-,14-/m0/s1.
What are the key properties of 1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 371.96 g/mol, XLogP of 3.51, 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-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8730613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).