N-benzyl-4-hydroxybenzenecarbothioamide

C14H13NOS — CID 135715483

IUPACN-benzyl-4-hydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C14H13NOS/c16-13-8-6-12(7-9-13)14(17)15-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,15,17)
InChIKeyZCHKWWBVUFTOOS-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.86
Rot. Bonds3

About N-benzyl-4-hydroxybenzenecarbothioamide

N-benzyl-4-hydroxybenzenecarbothioamide (PubChem CID 135715483) has the molecular formula C14H13NOS and a molecular weight of 243.33 g/mol. Its IUPAC name is N-benzyl-4-hydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-benzyl-4-hydroxybenzenecarbothioamide
PubChem CID135715483
Molecular FormulaC14H13NOS
Molecular Weight243.33 g/mol
Exact Mass243.07
IUPAC NameN-benzyl-4-hydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)NCc2ccccc2)cc1
InChIInChI=1S/C14H13NOS/c16-13-8-6-12(7-9-13)14(17)15-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,15,17)
InChIKeyZCHKWWBVUFTOOS-UHFFFAOYSA-N
XLogP2.86
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.86
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-benzyl-4-hydroxybenzenecarbothioamide?
The IUPAC name of N-benzyl-4-hydroxybenzenecarbothioamide (CID 135715483) is N-benzyl-4-hydroxybenzenecarbothioamide.
What is the SMILES notation for N-benzyl-4-hydroxybenzenecarbothioamide?
The canonical SMILES for N-benzyl-4-hydroxybenzenecarbothioamide is Oc1ccc(C(=S)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-hydroxybenzenecarbothioamide?
The InChIKey is ZCHKWWBVUFTOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS/c16-13-8-6-12(7-9-13)14(17)15-10-11-4-2-1-3-5-11/h1-9,16H,10H2,(H,15,17).
What are the key properties of N-benzyl-4-hydroxybenzenecarbothioamide?
N-benzyl-4-hydroxybenzenecarbothioamide has a molecular weight of 243.33 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-hydroxybenzenecarbothioamide is sourced from PubChem (CID 135715483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).