1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea

C18H27N3O2S2 — CID 11928021

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H27N3O2S2/c1-12-6-5-7-17(13(12)2)19-18(24)21-20-14(3)15-8-10-16(11-9-15)25(4,22)23/h8-13,17H,5-7H2,1-4H3,(H2,19,21,24)/b20-14-/t12-,13-,17+/m1/s1
InChIKeyXYTIVYQYNQDQAE-MAQUETAQSA-N
MW381.57 g/mol
LogP3.10
Rot. Bonds4

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea (PubChem CID 11928021) has the molecular formula C18H27N3O2S2 and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
PubChem CID11928021
Molecular FormulaC18H27N3O2S2
Molecular Weight381.57 g/mol
Exact Mass381.15
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H27N3O2S2/c1-12-6-5-7-17(13(12)2)19-18(24)21-20-14(3)15-8-10-16(11-9-15)25(4,22)23/h8-13,17H,5-7H2,1-4H3,(H2,19,21,24)/b20-14-/t12-,13-,17+/m1/s1
InChIKeyXYTIVYQYNQDQAE-MAQUETAQSA-N
XLogP3.10
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]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-cyclopropyl-3-[(E)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea
CID 96996119
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(4-nitrophenyl)ethylideneamino]thiourea
CID 9122115
1-[(1S,2R)-2-methylcyclohexyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 9122175
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-1-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]ethylideneamino]thiourea
CID 9121962
4-[(2,3-dimethylcyclohexyl)sulfamoyl]benzenecarbothioamide
CID 43102649
N-(2,3-dimethylcyclohexyl)-4-(dimethylsulfamoyl)benzamide
CID 17388431
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-(dimethylsulfamoyl)benzamide
CID 26797148
N-[4-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]carbamothioyl]phenyl]acetamide
CID 6599147
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
4-acetyl-N-(2,3-dimethylcyclohexyl)benzamide
CID 126843777
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[5-(dimethylsulfamoyl)-2-methylphenyl]thiourea
CID 7943135

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea (CID 11928021) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)N[C@H]1CCC[C@@H](C)[C@H]1C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
The InChIKey is XYTIVYQYNQDQAE-MAQUETAQSA-N. The full InChI is InChI=1S/C18H27N3O2S2/c1-12-6-5-7-17(13(12)2)19-18(24)21-20-14(3)15-8-10-16(11-9-15)25(4,22)23/h8-13,17H,5-7H2,1-4H3,(H2,19,21,24)/b20-14-/t12-,13-,17+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea has a molecular weight of 381.57 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(Z)-1-(4-methylsulfonylphenyl)ethylideneamino]thiourea is sourced from PubChem (CID 11928021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).