N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide

C14H12ClNOS — CID 135957297

IUPACN-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1ccccc1C(=S)NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNOS/c15-11-5-3-4-10(8-11)9-16-14(18)12-6-1-2-7-13(12)17/h1-8,17H,9H2,(H,16,18)
InChIKeyPJMLKRZYBSWOCM-UHFFFAOYSA-N
MW277.78 g/mol
LogP3.51
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide

N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide (PubChem CID 135957297) has the molecular formula C14H12ClNOS and a molecular weight of 277.78 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide
PubChem CID135957297
Molecular FormulaC14H12ClNOS
Molecular Weight277.78 g/mol
Exact Mass277.03
IUPAC NameN-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide
SMILESOc1ccccc1C(=S)NCc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNOS/c15-11-5-3-4-10(8-11)9-16-14(18)12-6-1-2-7-13(12)17/h1-8,17H,9H2,(H,16,18)
InChIKeyPJMLKRZYBSWOCM-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide (CID 135957297) is N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide is Oc1ccccc1C(=S)NCc1cccc(Cl)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
The InChIKey is PJMLKRZYBSWOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNOS/c15-11-5-3-4-10(8-11)9-16-14(18)12-6-1-2-7-13(12)17/h1-8,17H,9H2,(H,16,18).
What are the key properties of N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide?
N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide has a molecular weight of 277.78 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-hydroxybenzenecarbothioamide is sourced from PubChem (CID 135957297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).