3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid

C15H12N2O4S — CID 845479

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O4S/c18-13(7-6-12-5-2-8-21-12)17-15(22)16-11-4-1-3-10(9-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b7-6+
InChIKeyYQCRZRMKISVFAZ-VOTSOKGWSA-N
MW316.34 g/mol
LogP2.50
Rot. Bonds4

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 845479) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID845479
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C15H12N2O4S/c18-13(7-6-12-5-2-8-21-12)17-15(22)16-11-4-1-3-10(9-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b7-6+
InChIKeyYQCRZRMKISVFAZ-VOTSOKGWSA-N
XLogP2.50
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
3-[(2-Methyl-3-furoyl)amino]benzoic acid
CID 778282
2-{[3-(2-Furyl)acryloyl]amino}benzoic acid
CID 879444
(E)-3-(furan-2-yl)-N-[(3-methylphenyl)carbamothioyl]prop-2-enamide
CID 827090
2-[3-((E)-3-Furan-2-yl-acryloylamino)-benzoylamino]-benzoic acid
CID 1025943
4-Methyl-3-[[4-(phenoxymethyl)benzoyl]carbamothioylamino]benzoic acid
CID 1304219
3-{[(4-Ethoxyphenyl)carbamoyl]amino}benzoic acid
CID 6465812
N-(anilinocarbonothioyl)-3-(2-furyl)acrylamide
CID 786702
2-Chloro-5-{[(2-furoylamino)carbonothioyl]amino}benzoic acid
CID 803360
1-(3-Furan-2-yl-acryloyl)-3-o-tolyl-thiourea
CID 827085
4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 947839
3-(2-Benzoylamino-3-furan-2-yl-acryloylamino)-benzoic acid
CID 5439529

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid (CID 845479) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid is O=C(/C=C/c1ccco1)NC(=S)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is YQCRZRMKISVFAZ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-13(7-6-12-5-2-8-21-12)17-15(22)16-11-4-1-3-10(9-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b7-6+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid has a molecular weight of 316.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 845479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).