N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide

C17H18ClNOS — CID 135491475

IUPACN-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
SMILESCCC(C)c1ccc(NC(=S)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H18ClNOS/c1-3-11(2)12-4-7-14(8-5-12)19-17(21)15-10-13(18)6-9-16(15)20/h4-11,20H,3H2,1-2H3,(H,19,21)
InChIKeyYWPPPGJZZKWQDW-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.35
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide

N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide (PubChem CID 135491475) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
PubChem CID135491475
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide
SMILESCCC(C)c1ccc(NC(=S)c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C17H18ClNOS/c1-3-11(2)12-4-7-14(8-5-12)19-17(21)15-10-13(18)6-9-16(15)20/h4-11,20H,3H2,1-2H3,(H,19,21)
InChIKeyYWPPPGJZZKWQDW-UHFFFAOYSA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.35
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)-2,4-dihydroxybenzenecarbothioamide
CID 135432872
N-[4-[(2R)-butan-2-yl]phenyl]-2,5-dichlorobenzamide
CID 966188
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2407772
1-(4-butan-2-ylphenyl)-3-(3-chlorophenyl)urea
CID 2930662
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
N-(4-butan-2-ylphenyl)-3,5-dichloro-4-hydroxybenzamide
CID 4850845
1-butan-2-yl-4-chlorobenzene;ethane
CID 91162250
1-(4-butan-2-ylphenyl)-3-tert-butylthiourea
CID 19651891
N-(4-chlorophenyl)-4-hydroxy-2-methyl-5-propan-2-ylbenzenecarbothioamide
CID 135426704
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
5-chloro-N-(4-chlorophenyl)-2-methoxybenzenecarbothioamide
CID 70682730
N-[4-[(2R)-butan-2-yl]phenyl]-2-chloroacetamide
CID 2384376

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide (CID 135491475) is N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide is CCC(C)c1ccc(NC(=S)c2cc(Cl)ccc2O)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide?
The InChIKey is YWPPPGJZZKWQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-3-11(2)12-4-7-14(8-5-12)19-17(21)15-10-13(18)6-9-16(15)20/h4-11,20H,3H2,1-2H3,(H,19,21).
What are the key properties of N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide?
N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide has a molecular weight of 319.86 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-5-chloro-2-hydroxybenzenecarbothioamide is sourced from PubChem (CID 135491475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).