1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea

C16H23N3O3S2 — CID 4287638

IUPAC1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
SMILESCc1ccc(S(=O)(=O)CC(=O)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-12-7-9-14(10-8-12)24(21,22)11-15(20)18-19-16(23)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H2,17,19,23)
InChIKeyJMWKKNOBFAFETQ-UHFFFAOYSA-N
MW369.51 g/mol
LogP1.60
Rot. Bonds4

About 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea

1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea (PubChem CID 4287638) has the molecular formula C16H23N3O3S2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
PubChem CID4287638
Molecular FormulaC16H23N3O3S2
Molecular Weight369.51 g/mol
Exact Mass369.12
IUPAC Name1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea
SMILESCc1ccc(S(=O)(=O)CC(=O)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C16H23N3O3S2/c1-12-7-9-14(10-8-12)24(21,22)11-15(20)18-19-16(23)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H2,17,19,23)
InChIKeyJMWKKNOBFAFETQ-UHFFFAOYSA-N
XLogP1.60
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea with MolForge

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

Launch Full Analysis

Related Compounds

1-cyclopentyl-3-(propanoylamino)thiourea
CID 17372527
1-cyclopentyl-3-[[(2R)-2-(4-methylphenyl)sulfanylpropanoyl]amino]thiourea
CID 9428877
N-(cyclohexylcarbamothioyl)-4-methylbenzamide
CID 923682
1-cyclohexyl-3-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]thiourea
CID 1181912
1-cyclopentyl-3-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]thiourea
CID 8622189
1-cyclohexyl-3-[(2-phenoxyacetyl)amino]thiourea
CID 19167980
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
1-cyclopentyl-3-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanoylamino]thiourea
CID 9090178
cyclohexyl 2-(4-methylphenyl)sulfonylacetate
CID 139933547
1-cyclopentyl-3-[[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]thiourea
CID 9428881
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 3163430
N-cyclohexyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126009784

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea (CID 4287638) is 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea is Cc1ccc(S(=O)(=O)CC(=O)NNC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea?
The InChIKey is JMWKKNOBFAFETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S2/c1-12-7-9-14(10-8-12)24(21,22)11-15(20)18-19-16(23)17-13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,18,20)(H2,17,19,23).
What are the key properties of 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea?
1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea has a molecular weight of 369.51 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(4-methylphenyl)sulfonylacetyl]amino]thiourea is sourced from PubChem (CID 4287638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).