(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide

C17H12ClN3OS — CID 926921

IUPAC(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
SMILESN#Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C17H12ClN3OS/c18-15-7-2-1-5-13(15)8-9-16(22)21-17(23)20-14-6-3-4-12(10-14)11-19/h1-10H,(H2,20,21,22,23)/b9-8+
InChIKeyWAOPVFPPVHTVRO-CMDGGOBGSA-N
MW341.82 g/mol
LogP3.74
Rot. Bonds3

About (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide (PubChem CID 926921) has the molecular formula C17H12ClN3OS and a molecular weight of 341.82 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
PubChem CID926921
Molecular FormulaC17H12ClN3OS
Molecular Weight341.82 g/mol
Exact Mass341.04
IUPAC Name(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
SMILESN#Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1
InChIInChI=1S/C17H12ClN3OS/c18-15-7-2-1-5-13(15)8-9-16(22)21-17(23)20-14-6-3-4-12(10-14)11-19/h1-10H,(H2,20,21,22,23)/b9-8+
InChIKeyWAOPVFPPVHTVRO-CMDGGOBGSA-N
XLogP3.74
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 53.74
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

(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4927313
(E)-3-(2-chlorophenyl)-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]prop-2-enamide
CID 17169990
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
3-(2-chlorophenyl)-N-[(4-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 927011
N-[(4-acetamidophenyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4507849
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
3-(2-chlorophenyl)-N-[(4-fluorophenyl)carbamothioyl]prop-2-enamide
CID 927007
(E)-3-(2-chlorophenyl)-N-[(3,4-dimethoxyphenyl)carbamothioyl]prop-2-enamide
CID 54781507
3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 4508069
(E)-3-(2-chlorophenyl)-N-[(4-nitrophenyl)carbamothioyl]prop-2-enamide
CID 6133641

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide (CID 926921) is (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide is N#Cc1cccc(NC(=S)NC(=O)/C=C/c2ccccc2Cl)c1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide?
The InChIKey is WAOPVFPPVHTVRO-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H12ClN3OS/c18-15-7-2-1-5-13(15)8-9-16(22)21-17(23)20-14-6-3-4-12(10-14)11-19/h1-10H,(H2,20,21,22,23)/b9-8+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide has a molecular weight of 341.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 926921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).