N-benzyl-2,4-dihydroxybenzenecarbothioamide

C14H13NO2S — CID 135513653

IUPACN-benzyl-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C14H13NO2S/c16-11-6-7-12(13(17)8-11)14(18)15-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2,(H,15,18)
InChIKeyPWPXPTIOAMRMAZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.56
Rot. Bonds3

About N-benzyl-2,4-dihydroxybenzenecarbothioamide

N-benzyl-2,4-dihydroxybenzenecarbothioamide (PubChem CID 135513653) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is N-benzyl-2,4-dihydroxybenzenecarbothioamide.

Molecular Properties

Compound NameN-benzyl-2,4-dihydroxybenzenecarbothioamide
PubChem CID135513653
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC NameN-benzyl-2,4-dihydroxybenzenecarbothioamide
SMILESOc1ccc(C(=S)NCc2ccccc2)c(O)c1
InChIInChI=1S/C14H13NO2S/c16-11-6-7-12(13(17)8-11)14(18)15-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2,(H,15,18)
InChIKeyPWPXPTIOAMRMAZ-UHFFFAOYSA-N
XLogP2.56
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-2,4-dihydroxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(benzylamino)benzene-1,3-diol
CID 21321415
2,4-dihydroxy-N-(2-phenylethyl)benzamide
CID 103600168
4-chloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenecarbothioamide
CID 135964636
1-benzyl-3-[(2,4-dihydroxyphenyl)methylideneamino]thiourea
CID 3445356
1-benzyl-3-(2,4-dihydroxyphenyl)urea
CID 69011055
N-[(3,4-dihydroxyphenyl)methyl]-2,4-dihydroxybenzamide
CID 11558152
2-amino-N-benzyl-5-hydroxybenzamide
CID 54594052
N-benzylethanethioamide
CID 3598879
2-hydroxy-N-[(4-hydroxyphenyl)methyl]benzamide
CID 47148502
1-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776853
benzylcarbamothioylsulfanyl N-benzylcarbamodithioate
CID 57324056
methyl 2-[(2,4-dihydroxybenzenecarbothioyl)amino]benzoate
CID 135439509

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2,4-dihydroxybenzenecarbothioamide?
The IUPAC name of N-benzyl-2,4-dihydroxybenzenecarbothioamide (CID 135513653) is N-benzyl-2,4-dihydroxybenzenecarbothioamide.
What is the SMILES notation for N-benzyl-2,4-dihydroxybenzenecarbothioamide?
The canonical SMILES for N-benzyl-2,4-dihydroxybenzenecarbothioamide is Oc1ccc(C(=S)NCc2ccccc2)c(O)c1.
What is the InChIKey of N-benzyl-2,4-dihydroxybenzenecarbothioamide?
The InChIKey is PWPXPTIOAMRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c16-11-6-7-12(13(17)8-11)14(18)15-9-10-4-2-1-3-5-10/h1-8,16-17H,9H2,(H,15,18).
What are the key properties of N-benzyl-2,4-dihydroxybenzenecarbothioamide?
N-benzyl-2,4-dihydroxybenzenecarbothioamide has a molecular weight of 259.33 g/mol, XLogP of 2.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2,4-dihydroxybenzenecarbothioamide is sourced from PubChem (CID 135513653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).