3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide

C15H13ClN2OS2 — CID 4925365

IUPAC3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NCc1cccs1
InChIInChI=1S/C15H13ClN2OS2/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(20)17-10-12-5-3-9-21-12/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyLGSROABHKYDQEW-UHFFFAOYSA-N
MW336.87 g/mol
LogP3.61
Rot. Bonds4

About 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide

3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide (PubChem CID 4925365) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide
PubChem CID4925365
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1Cl)NC(=S)NCc1cccs1
InChIInChI=1S/C15H13ClN2OS2/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(20)17-10-12-5-3-9-21-12/h1-9H,10H2,(H2,17,18,19,20)
InChIKeyLGSROABHKYDQEW-UHFFFAOYSA-N
XLogP3.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-chloro-N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 4925309
3-(2-chlorophenyl)-N-(3-hydroxypropylcarbamothioyl)prop-2-enamide
CID 4927202
N-(thiophen-2-ylmethylcarbamothioyl)benzamide
CID 892758
(E)-3-(2-chlorophenyl)-N-(2-methoxyethylcarbamothioyl)prop-2-enamide
CID 6233163
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
3-(2-chlorophenyl)-N-(1-phenylethylcarbamothioyl)prop-2-enamide
CID 4508709
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 17235716
(E)-3-(2-chlorophenyl)-N-[(2,4,6-trimethylphenyl)carbamothioyl]prop-2-enamide
CID 6133744
3-(2-chlorophenyl)-N-[[[2-(4-chlorophenyl)acetyl]amino]carbamothioyl]prop-2-enamide
CID 4938361

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide (CID 4925365) is 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide is O=C(C=Cc1ccccc1Cl)NC(=S)NCc1cccs1.
What is the InChIKey of 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide?
The InChIKey is LGSROABHKYDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c16-13-6-2-1-4-11(13)7-8-14(19)18-15(20)17-10-12-5-3-9-21-12/h1-9H,10H2,(H2,17,18,19,20).
What are the key properties of 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide?
3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide has a molecular weight of 336.87 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-(thiophen-2-ylmethylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 4925365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).