2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide

C14H14N2O3S2 — CID 107735369

IUPAC2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide
SMILESCN(c1cccc(O)c1)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C14H14N2O3S2/c1-16(10-5-4-6-11(17)9-10)21(18,19)13-8-3-2-7-12(13)14(15)20/h2-9,17H,1H3,(H2,15,20)
InChIKeyRKMOBIPDAKGVLY-UHFFFAOYSA-N
MW322.41 g/mol
LogP1.85
Rot. Bonds4

About 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide

2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide (PubChem CID 107735369) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide
PubChem CID107735369
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide
SMILESCN(c1cccc(O)c1)S(=O)(=O)c1ccccc1C(N)=S
InChIInChI=1S/C14H14N2O3S2/c1-16(10-5-4-6-11(17)9-10)21(18,19)13-8-3-2-7-12(13)14(15)20/h2-9,17H,1H3,(H2,15,20)
InChIKeyRKMOBIPDAKGVLY-UHFFFAOYSA-N
XLogP1.85
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[methyl(pyridin-4-yl)sulfamoyl]benzenecarbothioamide
CID 106935868
5-[(3-hydroxyphenyl)-methylsulfamoyl]thiophene-2-carbothioamide
CID 106272065
5-amino-N-(3-hydroxyphenyl)-N-methyl-1H-pyrazole-4-sulfonamide
CID 107733444
3-amino-5-chloro-2-fluoro-N-(3-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107733489
5-amino-N-(3-hydroxyphenyl)-2-methoxy-N-methylbenzenesulfonamide
CID 107733505
3-[benzenesulfonyl(methyl)amino]benzenecarbothioamide
CID 62969302
5-bromo-N-(3-hydroxyphenyl)-N,2-dimethylthiophene-3-sulfonamide
CID 103748005
5-amino-3-bromo-2-fluoro-N-(3-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107733480
3-[(3-fluorophenyl)-methylsulfamoyl]pyridine-2-carbothioamide
CID 106597161
4-(aminomethyl)-2-chloro-N-(3-hydroxyphenyl)-N-methylbenzenesulfonamide
CID 107734220
2-[methyl(2-methylsulfonylethyl)sulfamoyl]benzenecarbothioamide
CID 79858546
2-[(2-amino-2-oxoethyl)-(2-carbamothioylphenyl)sulfonylamino]acetamide
CID 62921929

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide?
The IUPAC name of 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide (CID 107735369) is 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide?
The canonical SMILES for 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide is CN(c1cccc(O)c1)S(=O)(=O)c1ccccc1C(N)=S.
What is the InChIKey of 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide?
The InChIKey is RKMOBIPDAKGVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-16(10-5-4-6-11(17)9-10)21(18,19)13-8-3-2-7-12(13)14(15)20/h2-9,17H,1H3,(H2,15,20).
What are the key properties of 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide?
2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide has a molecular weight of 322.41 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxyphenyl)-methylsulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 107735369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).