1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea

C14H18Cl2N2S — CID 19652564

IUPAC1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19)
InChIKeyHZXSMOQVZDXRAV-UHFFFAOYSA-N
MW317.29 g/mol
LogP4.86
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea

1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea (PubChem CID 19652564) has the molecular formula C14H18Cl2N2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
PubChem CID19652564
Molecular FormulaC14H18Cl2N2S
Molecular Weight317.29 g/mol
Exact Mass316.06
IUPAC Name1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
SMILESCC1CCCCC1NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H18Cl2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19)
InChIKeyHZXSMOQVZDXRAV-UHFFFAOYSA-N
XLogP4.86
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)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-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(2-methyl-1,3-benzothiazol-6-yl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8659202
1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8657490
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615405
1-[(1R,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615400
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 9198274

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea (CID 19652564) is 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea is CC1CCCCC1NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea?
The InChIKey is HZXSMOQVZDXRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea?
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea has a molecular weight of 317.29 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea is sourced from PubChem (CID 19652564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).