1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

C16H22Cl2N2S — CID 19652642

IUPAC1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)Nc2cccc(Cl)c2Cl)CC(C)(C)C1
InChIInChI=1S/C16H22Cl2N2S/c1-10-7-11(9-16(2,3)8-10)19-15(21)20-13-6-4-5-12(17)14(13)18/h4-6,10-11H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeySKXMQBOECPGYPL-UHFFFAOYSA-N
MW345.34 g/mol
LogP5.49
Rot. Bonds2

About 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea

1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (PubChem CID 19652642) has the molecular formula C16H22Cl2N2S and a molecular weight of 345.34 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
PubChem CID19652642
Molecular FormulaC16H22Cl2N2S
Molecular Weight345.34 g/mol
Exact Mass344.09
IUPAC Name1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
SMILESCC1CC(NC(=S)Nc2cccc(Cl)c2Cl)CC(C)(C)C1
InChIInChI=1S/C16H22Cl2N2S/c1-10-7-11(9-16(2,3)8-10)19-15(21)20-13-6-4-5-12(17)14(13)18/h4-6,10-11H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeySKXMQBOECPGYPL-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.34
LogP ≤ 55.49
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-(2,5-dimethylphenyl)-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]thiourea
CID 6924822
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499
1-(2,5-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652654
3,4-dichloro-N-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamothioyl]benzamide
CID 7039698
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
CID 27235182
1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652652
1-[(4-methylphenyl)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652677
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
CID 2731362
N-(2,3-dichlorophenyl)-5,5-dimethylthian-3-amine
CID 79956405
2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea (CID 19652642) is 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is CC1CC(NC(=S)Nc2cccc(Cl)c2Cl)CC(C)(C)C1.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
The InChIKey is SKXMQBOECPGYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl2N2S/c1-10-7-11(9-16(2,3)8-10)19-15(21)20-13-6-4-5-12(17)14(13)18/h4-6,10-11H,7-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea?
1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea has a molecular weight of 345.34 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea is sourced from PubChem (CID 19652642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).