N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide

C20H22ClNOS — CID 118569589

IUPACN-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide
SMILESOc1ccc(C2CCC(CC(=S)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClNOS/c21-17-2-1-3-18(13-17)22-20(24)12-14-4-6-15(7-5-14)16-8-10-19(23)11-9-16/h1-3,8-11,13-15,23H,4-7,12H2,(H,22,24)
InChIKeyYQBWYIZMHWFVCG-UHFFFAOYSA-N
MW359.92 g/mol
LogP6.15
Rot. Bonds4

About N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide

N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide (PubChem CID 118569589) has the molecular formula C20H22ClNOS and a molecular weight of 359.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide
PubChem CID118569589
Molecular FormulaC20H22ClNOS
Molecular Weight359.92 g/mol
Exact Mass359.11
IUPAC NameN-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide
SMILESOc1ccc(C2CCC(CC(=S)Nc3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClNOS/c21-17-2-1-3-18(13-17)22-20(24)12-14-4-6-15(7-5-14)16-8-10-19(23)11-9-16/h1-3,8-11,13-15,23H,4-7,12H2,(H,22,24)
InChIKeyYQBWYIZMHWFVCG-UHFFFAOYSA-N
XLogP6.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.92
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide 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

2-[4-[4-[6-[(3-chlorophenyl)carbamoyl]imidazo[2,1-b][1,3]thiazol-2-yl]phenyl]cyclohexyl]acetic acid
CID 71696056
N'-(3-chlorophenyl)-2-cyclopropylacetohydrazide
CID 67066751
N'-(3-chlorophenyl)-N-hydroxy-2-(4-phenylcyclohex-3-en-1-yl)ethanimidamide;N-(3-chlorophenyl)-2-(4-phenylcyclohex-3-en-1-yl)ethanethioamide
CID 159012818
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
1-(3-chlorophenyl)-3-(cyclopropylcarbamothioylamino)thiourea
CID 8742162
1-(3-chlorophenyl)-2-(4-phenylcyclohexyl)guanidine
CID 139338223
2-[1-[2-(3-chloroanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611325
3-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979180
N-(3-chlorophenyl)-2,4-dihydroxybenzenecarbothioamide
CID 135496307
2-(3-chloroanilino)-2-(4-cyclopropylphenyl)acetic acid
CID 79970774
(3-chlorophenyl)thiourea
CID 2734794
3-[4-(4-hydroxyphenyl)cyclohexyl]phenol
CID 167227782

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide?
The IUPAC name of N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide (CID 118569589) is N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide is Oc1ccc(C2CCC(CC(=S)Nc3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide?
The InChIKey is YQBWYIZMHWFVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNOS/c21-17-2-1-3-18(13-17)22-20(24)12-14-4-6-15(7-5-14)16-8-10-19(23)11-9-16/h1-3,8-11,13-15,23H,4-7,12H2,(H,22,24).
What are the key properties of N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide?
N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide has a molecular weight of 359.92 g/mol, XLogP of 6.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[4-(4-hydroxyphenyl)cyclohexyl]ethanethioamide is sourced from PubChem (CID 118569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).