N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide

C15H13ClN2O2S — CID 62309633

IUPACN-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2O2S/c16-12-7-11(5-6-13(12)19)15(20)18-8-9-1-3-10(4-2-9)14(17)21/h1-7,19H,8H2,(H2,17,21)(H,18,20)
InChIKeyHBQLTHBIZHTOSD-UHFFFAOYSA-N
MW320.80 g/mol
LogP2.61
Rot. Bonds4

About N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide

N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide (PubChem CID 62309633) has the molecular formula C15H13ClN2O2S and a molecular weight of 320.80 g/mol. Its IUPAC name is N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
PubChem CID62309633
Molecular FormulaC15H13ClN2O2S
Molecular Weight320.80 g/mol
Exact Mass320.04
IUPAC NameN-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide
SMILESNC(=S)c1ccc(CNC(=O)c2ccc(O)c(Cl)c2)cc1
InChIInChI=1S/C15H13ClN2O2S/c16-12-7-11(5-6-13(12)19)15(20)18-8-9-1-3-10(4-2-9)14(17)21/h1-7,19H,8H2,(H2,17,21)(H,18,20)
InChIKeyHBQLTHBIZHTOSD-UHFFFAOYSA-N
XLogP2.61
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 52.61
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

N-[(4-carbamothioylphenyl)methyl]-3,4-dichlorobenzamide
CID 62311218
3-chloro-N-[(4-fluorophenyl)methyl]-4-hydroxybenzamide
CID 4807069
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-4-hydroxybenzamide
CID 62666300
N-[(4-carbamothioylphenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 62309826
3-chloro-4-hydroxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzamide
CID 18116541
N-[(4-carbamothioylphenyl)methyl]-3-chloropyridine-4-carboxamide
CID 66462420
3-chloro-4-fluoro-N-[(4-hydroxyphenyl)methyl]benzamide
CID 115731912
3-chloro-4-hydroxy-N-(1,2-oxazol-3-ylmethyl)benzamide
CID 79492078
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
3-[(4-carbamothioylphenyl)methyl]-1,1-dimethylurea
CID 79154856
3-chloro-4-hydroxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 103862828
3-chloro-N-(3-chloropropyl)-4-hydroxybenzamide
CID 114293588

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide?
The IUPAC name of N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide (CID 62309633) is N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide.
What is the SMILES notation for N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide?
The canonical SMILES for N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide is NC(=S)c1ccc(CNC(=O)c2ccc(O)c(Cl)c2)cc1.
What is the InChIKey of N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide?
The InChIKey is HBQLTHBIZHTOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O2S/c16-12-7-11(5-6-13(12)19)15(20)18-8-9-1-3-10(4-2-9)14(17)21/h1-7,19H,8H2,(H2,17,21)(H,18,20).
What are the key properties of N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide?
N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide has a molecular weight of 320.80 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamothioylphenyl)methyl]-3-chloro-4-hydroxybenzamide is sourced from PubChem (CID 62309633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).