4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

C12H15ClN2O2S — CID 17162132

IUPAC4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-2-10(7-16)14-12(18)15-11(17)8-3-5-9(13)6-4-8/h3-6,10,16H,2,7H2,1H3,(H2,14,15,17,18)
InChIKeyJLNAUGSWPVWMJS-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.72
Rot. Bonds4

About 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide

4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (PubChem CID 17162132) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
PubChem CID17162132
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
SMILESCCC(CO)NC(=S)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2O2S/c1-2-10(7-16)14-12(18)15-11(17)8-3-5-9(13)6-4-8/h3-6,10,16H,2,7H2,1H3,(H2,14,15,17,18)
InChIKeyJLNAUGSWPVWMJS-UHFFFAOYSA-N
XLogP1.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162199
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-propan-2-yloxybenzamide
CID 17162169
N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162162
(2R)-2-[(4-chlorobenzoyl)carbamothioylamino]butanoate
CID 7040287
4-heptoxy-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide
CID 17162168
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 17162139
4-chloro-N-(methylcarbamothioyl)benzamide
CID 4948495
3-bromo-N-(1-hydroxybutan-2-ylcarbamothioyl)-4-(2-methylpropoxy)benzamide
CID 17162185
N-(1-hydroxybutan-2-ylcarbamothioyl)-3-propoxybenzamide
CID 17162178
N-[(2S)-1-hydroxybutan-2-yl]-4-propan-2-ylbenzamide
CID 93032259
N-[(2R)-1-hydroxybutan-2-yl]-4-propan-2-ylbenzamide
CID 93032260

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The IUPAC name of 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide (CID 17162132) is 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide.
What is the SMILES notation for 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The canonical SMILES for 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is CCC(CO)NC(=S)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
The InChIKey is JLNAUGSWPVWMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-2-10(7-16)14-12(18)15-11(17)8-3-5-9(13)6-4-8/h3-6,10,16H,2,7H2,1H3,(H2,14,15,17,18).
What are the key properties of 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide?
4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide has a molecular weight of 286.78 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-hydroxybutan-2-ylcarbamothioyl)benzamide is sourced from PubChem (CID 17162132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).