4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

C15H13N3O2S2 — CID 922874

IUPAC4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C15H13N3O2S2/c16-14(20)10-3-5-11(6-4-10)17-15(21)18-13(19)8-7-12-2-1-9-22-12/h1-9H,(H2,16,20)(H2,17,18,19,21)/b8-7+
InChIKeyCIHGUYYOIKCJCX-BQYQJAHWSA-N
MW331.42 g/mol
LogP2.37
Rot. Bonds4

About 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide

4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 922874) has the molecular formula C15H13N3O2S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound Name4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
PubChem CID922874
Molecular FormulaC15H13N3O2S2
Molecular Weight331.42 g/mol
Exact Mass331.04
IUPAC Name4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
SMILESNC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1
InChIInChI=1S/C15H13N3O2S2/c16-14(20)10-3-5-11(6-4-10)17-15(21)18-13(19)8-7-12-2-1-9-22-12/h1-9H,(H2,16,20)(H2,17,18,19,21)/b8-7+
InChIKeyCIHGUYYOIKCJCX-BQYQJAHWSA-N
XLogP2.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.37
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

(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3257983
N-[[4-(propan-2-ylsulfamoyl)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4924713
4-tert-butyl-N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]benzamide
CID 6274889
4-oxo-N-phenyl-4-[2-(3-thiophen-2-ylprop-2-enoylcarbamothioyl)hydrazinyl]butanamide
CID 5208263
N-[4-[[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 6301733
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4778448
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153
(E)-N-(ethylcarbamothioyl)-3-thiophen-2-ylprop-2-enamide
CID 6235093

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide (CID 922874) is 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is NC(=O)c1ccc(NC(=S)NC(=O)/C=C/c2cccs2)cc1.
What is the InChIKey of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is CIHGUYYOIKCJCX-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13N3O2S2/c16-14(20)10-3-5-11(6-4-10)17-15(21)18-13(19)8-7-12-2-1-9-22-12/h1-9H,(H2,16,20)(H2,17,18,19,21)/b8-7+.
What are the key properties of 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide?
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 331.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 922874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).