1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea

C14H19ClN2OS — CID 5220485

IUPAC1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
SMILESCOc1ccc(NC(=S)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-18-11-7-8-13(12(15)9-11)17-14(19)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,16,17,19)
InChIKeyNNEKSWQVITUARM-UHFFFAOYSA-N
MW298.84 g/mol
LogP3.97
Rot. Bonds3

About 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea

1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea (PubChem CID 5220485) has the molecular formula C14H19ClN2OS and a molecular weight of 298.84 g/mol. Its IUPAC name is 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
PubChem CID5220485
Molecular FormulaC14H19ClN2OS
Molecular Weight298.84 g/mol
Exact Mass298.09
IUPAC Name1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea
SMILESCOc1ccc(NC(=S)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C14H19ClN2OS/c1-18-11-7-8-13(12(15)9-11)17-14(19)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,16,17,19)
InChIKeyNNEKSWQVITUARM-UHFFFAOYSA-N
XLogP3.97
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.84
LogP ≤ 53.97
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

1-cyclooctyl-3-(2,4-dimethoxyphenyl)thiourea
CID 19650524
1-[2-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-3-cyclohexylthiourea
CID 25046526
N-(2-chloro-4-methoxyphenyl)cyclopentanecarboxamide
CID 110777920
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
N-[4-(cyclohexylcarbamothioylamino)-2,5-dimethoxyphenyl]acetamide
CID 1427967
1-(5-bromo-2-methoxyphenyl)-3-cyclohexylthiourea
CID 115588071
1-(5-chloro-2,4-dimethoxyphenyl)-3-cyclopropylthiourea
CID 7944268
methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
CID 100601603
1-[2-chloro-4-(6-formyl-7-methoxyquinolin-4-yl)oxyphenyl]-3-cyclopropylthiourea
CID 145166585

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea?
The IUPAC name of 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea (CID 5220485) is 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea.
What is the SMILES notation for 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea?
The canonical SMILES for 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea is COc1ccc(NC(=S)NC2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea?
The InChIKey is NNEKSWQVITUARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2OS/c1-18-11-7-8-13(12(15)9-11)17-14(19)16-10-5-3-2-4-6-10/h7-10H,2-6H2,1H3,(H2,16,17,19).
What are the key properties of 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea?
1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea has a molecular weight of 298.84 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methoxyphenyl)-3-cyclohexylthiourea is sourced from PubChem (CID 5220485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).