1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea

C16H24ClN3S — CID 8771058

IUPAC1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea
SMILESCN(C)C1(CNC(=S)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H24ClN3S/c1-20(2)16(10-4-3-5-11-16)12-18-15(21)19-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19,21)
InChIKeyDOYIDELLYHLDKH-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.89
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea

1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea (PubChem CID 8771058) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea
PubChem CID8771058
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea
SMILESCN(C)C1(CNC(=S)Nc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C16H24ClN3S/c1-20(2)16(10-4-3-5-11-16)12-18-15(21)19-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19,21)
InChIKeyDOYIDELLYHLDKH-UHFFFAOYSA-N
XLogP3.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 16625893
2-(4-chlorophenyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide;hydrochloride
CID 20995022
3-(4-chlorophenyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]propanamide
CID 24647173
N-[4-[[1-(dimethylamino)cyclohexyl]methylcarbamothioyl]phenyl]acetamide
CID 2538200
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-[4-(aminomethyl)phenyl]-3-[[1-(dimethylamino)cyclobutyl]methyl]urea
CID 105419458
1-[(4-chlorophenyl)methyl]-N-[[1-(dimethylamino)cyclohexyl]methyl]triazole-4-carboxamide
CID 42348988
1-[[1-(dimethylamino)cyclobutyl]methyl]-3-(2-methylpropyl)thiourea
CID 105413208
3-amino-N-[[1-(dimethylamino)cyclopentyl]methyl]-3-sulfanylidenepropanamide
CID 83109897
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
2-[(4-chlorophenyl)carbamothioylamino]ethyl-dimethylazanium
CID 6945123
4-(chloromethyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 61251736

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea (CID 8771058) is 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea is CN(C)C1(CNC(=S)Nc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea?
The InChIKey is DOYIDELLYHLDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-20(2)16(10-4-3-5-11-16)12-18-15(21)19-14-8-6-13(17)7-9-14/h6-9H,3-5,10-12H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea?
1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea has a molecular weight of 325.91 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[1-(dimethylamino)cyclohexyl]methyl]thiourea is sourced from PubChem (CID 8771058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).