N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide

C17H18ClNOS — CID 135426704

IUPACN-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide
SMILESCc1cc(O)c(C(C)C)cc1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNOS/c1-10(2)14-9-15(11(3)8-16(14)20)17(21)19-13-6-4-12(18)5-7-13/h4-10,20H,1-3H3,(H,19,21)
InChIKeyXOKYRVIVUVAFGK-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.27
Rot. Bonds3

About N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide

N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide (PubChem CID 135426704) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide
PubChem CID135426704
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide
SMILESCc1cc(O)c(C(C)C)cc1C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNOS/c1-10(2)14-9-15(11(3)8-16(14)20)17(21)19-13-6-4-12(18)5-7-13/h4-10,20H,1-3H3,(H,19,21)
InChIKeyXOKYRVIVUVAFGK-UHFFFAOYSA-N
XLogP5.27
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.27
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

N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
CID 135491475
1,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)thiourea
CID 3757180
4-chloro-5-methyl-2-propan-2-ylphenol
CID 160599975
5-chloro-N-(4-chlorophenyl)-2-methoxybenzenecarbothioamide
CID 70682730
4-hydroxy-2-methyl-5-propan-2-ylbenzohydrazide
CID 83386284
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
3-(4-chlorophenyl)-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1H-pyrazole-5-carboxamide
CID 19509385
4-hydroxy-2-methyl-N-phenylbenzenecarbothioamide
CID 136822865
N-[(E)-1-(2-hydroxy-4-methyl-5-propan-2-ylphenyl)ethylideneamino]ethanethioamide
CID 172958915
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
1-(4-chlorophenyl)-3-[3-[(4-chlorophenyl)carbamothioylamino]-4-methylphenyl]thiourea
CID 6481333
4-[1-(2,4-dichlorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81267977

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide (CID 135426704) is N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide is Cc1cc(O)c(C(C)C)cc1C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide?
The InChIKey is XOKYRVIVUVAFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-10(2)14-9-15(11(3)8-16(14)20)17(21)19-13-6-4-12(18)5-7-13/h4-10,20H,1-3H3,(H,19,21).
What are the key properties of N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide?
N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide has a molecular weight of 319.86 g/mol, XLogP of 5.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide is sourced from PubChem (CID 135426704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).