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

C15H12N2O4S — CID 947839

IUPAC4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N2O4S/c18-13(8-7-12-2-1-9-21-12)17-15(22)16-11-5-3-10(4-6-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b8-7+
InChIKeyLNYMJMGDLOPINF-BQYQJAHWSA-N
MW316.34 g/mol
LogP2.50
Rot. Bonds4

About 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid

4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid (PubChem CID 947839) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
PubChem CID947839
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H12N2O4S/c18-13(8-7-12-2-1-9-21-12)17-15(22)16-11-5-3-10(4-6-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b8-7+
InChIKeyLNYMJMGDLOPINF-BQYQJAHWSA-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-Acetylphenyl)-3-(furan-2-ylmethyl)thiourea
CID 863535
4-(3-{2,2,2-Trichloro-1-[(furan-2-carbonyl)-amino]-ethyl}-thioureido)-benzoic acid
CID 2829932
1-(4-Acetyl-phenyl)-3-(3-furan-2-yl-acryloyl)-thiourea
CID 826520
3-[3-(3-Furan-2-yl-acryloyl)-thioureido]-benzoic acid
CID 845479
4-({[(2-Furylmethyl)amino]carbonothioyl}amino)benzamide
CID 971328
butyl 4-{[(2E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino}benzoate
CID 1561945
Ethyl 4-({[(phenoxyacetyl)amino]carbothioyl}amino)benzoate
CID 1011235
N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 1293411
Butyl 4-(furan-2-carbonylcarbamothioylamino)benzoate
CID 2269652
4-(Furan-2-amido)benzoic acid
CID 320932
Ethyl 4-({[(2-methoxyphenyl)carbonyl]carbamothioyl}amino)benzoate
CID 1018526
Ethyl 4-({[(4-methoxybenzoyl)amino]carbothioyl}amino)benzoate
CID 1139414

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The IUPAC name of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid (CID 947839) is 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid.
What is the SMILES notation for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The canonical SMILES for 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid is O=C(/C=C/c1ccco1)NC(=S)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
The InChIKey is LNYMJMGDLOPINF-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H12N2O4S/c18-13(8-7-12-2-1-9-21-12)17-15(22)16-11-5-3-10(4-6-11)14(19)20/h1-9H,(H,19,20)(H2,16,17,18,22)/b8-7+.
What are the key properties of 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid?
4-[[(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 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzoic acid is sourced from PubChem (CID 947839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).