N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

C20H18ClN3OS — CID 74906276

IUPACN-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C20H18ClN3OS/c21-18-10-5-4-9-17(18)11-12-19(25)23-20(26)24(14-6-13-22)15-16-7-2-1-3-8-16/h1-5,7-12H,6,14-15H2,(H,23,25,26)
InChIKeyUNELOKUVMIAUSZ-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.17
Rot. Bonds6

About N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide

N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 74906276) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID74906276
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC NameN-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C20H18ClN3OS/c21-18-10-5-4-9-17(18)11-12-19(25)23-20(26)24(14-6-13-22)15-16-7-2-1-3-8-16/h1-5,7-12H,6,14-15H2,(H,23,25,26)
InChIKeyUNELOKUVMIAUSZ-UHFFFAOYSA-N
XLogP4.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
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)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
3-(2-chlorophenyl)-N-(diethylcarbamothioyl)prop-2-enamide
CID 4508506
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 54790638
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 54790301
(E)-N-[benzyl(2-hydroxyethyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6234874
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
3-(2-chlorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 3702491

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide (CID 74906276) is N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is N#CCCN(Cc1ccccc1)C(=S)NC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is UNELOKUVMIAUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c21-18-10-5-4-9-17(18)11-12-19(25)23-20(26)24(14-6-13-22)15-16-7-2-1-3-8-16/h1-5,7-12H,6,14-15H2,(H,23,25,26).
What are the key properties of N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide?
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 383.90 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 74906276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).