N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

C16H12N2O3S — CID 822277

IUPACN-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cc2ccccc2o1
InChIInChI=1S/C16H12N2O3S/c19-12-7-3-2-6-11(12)17-16(22)18-15(20)14-9-10-5-1-4-8-13(10)21-14/h1-9,19H,(H2,17,18,20,22)
InChIKeyKMUWPDXMKMTYTQ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.27
Rot. Bonds2

About N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide

N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 822277) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID822277
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC NameN-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1O)c1cc2ccccc2o1
InChIInChI=1S/C16H12N2O3S/c19-12-7-3-2-6-11(12)17-16(22)18-15(20)14-9-10-5-1-4-8-13(10)21-14/h1-9,19H,(H2,17,18,20,22)
InChIKeyKMUWPDXMKMTYTQ-UHFFFAOYSA-N
XLogP3.27
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
CID 1328431
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50849978
N-[(9-oxofluoren-2-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 59786973
N-[[4-(diethylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016545
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1339872
N-[[5-(furan-2-carbonylamino)-2-methylphenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17098783
N-[(2-methyltetrazol-5-yl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 932803
N-[[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 17104325
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1342731

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide (CID 822277) is N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is O=C(NC(=S)Nc1ccccc1O)c1cc2ccccc2o1.
What is the InChIKey of N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is KMUWPDXMKMTYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-12-7-3-2-6-11(12)17-16(22)18-15(20)14-9-10-5-1-4-8-13(10)21-14/h1-9,19H,(H2,17,18,20,22).
What are the key properties of N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide?
N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 312.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 822277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).