(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

C23H24ClN3O2S — CID 26159911

IUPAC(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H24ClN3O2S/c24-20-11-4-3-8-17(20)12-13-21(28)26-23(30)25-19-10-7-9-18(16-19)22(29)27-14-5-1-2-6-15-27/h3-4,7-13,16H,1-2,5-6,14-15H2,(H2,25,26,28,30)/b13-12+
InChIKeyRGKJIXLRGULVKU-OUKQBFOZSA-N
MW441.98 g/mol
LogP4.88
Rot. Bonds4

About (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 26159911) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID26159911
Molecular FormulaC23H24ClN3O2S
Molecular Weight441.98 g/mol
Exact Mass441.13
IUPAC Name(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C23H24ClN3O2S/c24-20-11-4-3-8-17(20)12-13-21(28)26-23(30)25-19-10-7-9-18(16-19)22(29)27-14-5-1-2-6-15-27/h3-4,7-13,16H,1-2,5-6,14-15H2,(H2,25,26,28,30)/b13-12+
InChIKeyRGKJIXLRGULVKU-OUKQBFOZSA-N
XLogP4.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 54.88
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-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26158644
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
(E)-3-(2-chlorophenyl)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 26157792
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
(E)-3-(2-chlorophenyl)-N-[(3-methoxyphenyl)carbamothioyl]prop-2-enamide
CID 926900
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(4-fluorophenyl)benzamide
CID 26159759
(E)-3-(2-methoxyphenyl)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 26168074
(E)-3-(2-chlorophenyl)-N-[(3-cyanophenyl)carbamothioyl]prop-2-enamide
CID 926921
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 17202638

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 26159911) is (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC(=S)Nc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is RGKJIXLRGULVKU-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c24-20-11-4-3-8-17(20)12-13-21(28)26-23(30)25-19-10-7-9-18(16-19)22(29)27-14-5-1-2-6-15-27/h3-4,7-13,16H,1-2,5-6,14-15H2,(H2,25,26,28,30)/b13-12+.
What are the key properties of (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 441.98 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 26159911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).