3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid

C18H14N2O4S — CID 1328431

IUPAC3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O
InChIInChI=1S/C18H14N2O4S/c1-10-12(17(22)23)6-4-7-13(10)19-18(25)20-16(21)15-9-11-5-2-3-8-14(11)24-15/h2-9H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyGWHOFAGGZDASIY-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.57
Rot. Bonds3

About 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid

3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid (PubChem CID 1328431) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
PubChem CID1328431
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O
InChIInChI=1S/C18H14N2O4S/c1-10-12(17(22)23)6-4-7-13(10)19-18(25)20-16(21)15-9-11-5-2-3-8-14(11)24-15/h2-9H,1H3,(H,22,23)(H2,19,20,21,25)
InChIKeyGWHOFAGGZDASIY-UHFFFAOYSA-N
XLogP3.57
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 822277
N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1339872
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 3718880
3-[[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]carbamothioylamino]-2-methylbenzoic acid
CID 22778933
2-methyl-3-[(4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 833963
N-[[2-(difluoromethoxy)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1422056
4-(1-benzofuran-2-carbonylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50849978
N-[4-[(2-methyl-3-nitrobenzoyl)carbamothioylamino]phenyl]-1-benzofuran-2-carboxamide
CID 17115643
N-[(4-bromo-3-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 1016910
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
3-[(4-iodobenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507526
N-(3-carbamoyl-2-methylphenyl)-2-oxochromene-3-carboxamide
CID 34584567

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid (CID 1328431) is 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid is Cc1c(NC(=S)NC(=O)c2cc3ccccc3o2)cccc1C(=O)O.
What is the InChIKey of 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid?
The InChIKey is GWHOFAGGZDASIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-10-12(17(22)23)6-4-7-13(10)19-18(25)20-16(21)15-9-11-5-2-3-8-14(11)24-15/h2-9H,1H3,(H,22,23)(H2,19,20,21,25).
What are the key properties of 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid?
3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid has a molecular weight of 354.39 g/mol, XLogP of 3.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonylcarbamothioylamino)-2-methylbenzoic acid is sourced from PubChem (CID 1328431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).