1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

C14H18Cl2N2S — CID 8657490

IUPAC1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2N2S/c1-9-5-2-3-8-12(9)17-14(19)18-13-10(15)6-4-7-11(13)16/h4,6-7,9,12H,2-3,5,8H2,1H3,(H2,17,18,19)/t9-,12+/m1/s1
InChIKeyJSFVLEQBXFMNRX-SKDRFNHKSA-N
MW317.29 g/mol
LogP4.86
Rot. Bonds2

About 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea

1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8657490) has the molecular formula C14H18Cl2N2S and a molecular weight of 317.29 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
PubChem CID8657490
Molecular FormulaC14H18Cl2N2S
Molecular Weight317.29 g/mol
Exact Mass316.06
IUPAC Name1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C14H18Cl2N2S/c1-9-5-2-3-8-12(9)17-14(19)18-13-10(15)6-4-7-11(13)16/h4,6-7,9,12H,2-3,5,8H2,1H3,(H2,17,18,19)/t9-,12+/m1/s1
InChIKeyJSFVLEQBXFMNRX-SKDRFNHKSA-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'}

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Related Compounds

1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8788556
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-[(2-chlorobenzoyl)amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8657236
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8655486
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea (CID 8657490) is 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is JSFVLEQBXFMNRX-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18Cl2N2S/c1-9-5-2-3-8-12(9)17-14(19)18-13-10(15)6-4-7-11(13)16/h4,6-7,9,12H,2-3,5,8H2,1H3,(H2,17,18,19)/t9-,12+/m1/s1.
What are the key properties of 1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea?
1-(2,6-dichlorophenyl)-3-[(1S,2R)-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-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8657490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).