N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide

C19H19N3OS — CID 43911967

IUPACN-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c20-12-7-13-22(15-17-10-5-2-6-11-17)19(24)21-18(23)14-16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2,(H,21,23,24)
InChIKeyPMUPTACEMFDTGX-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.05
Rot. Bonds6

About N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide

N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide (PubChem CID 43911967) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
PubChem CID43911967
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c20-12-7-13-22(15-17-10-5-2-6-11-17)19(24)21-18(23)14-16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2,(H,21,23,24)
InChIKeyPMUPTACEMFDTGX-UHFFFAOYSA-N
XLogP3.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-cyclohexylpropanamide
CID 54790408
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
1-benzyl-1-(2-cyanoethyl)-3-(furan-2-ylmethyl)thiourea
CID 74226869
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
N-benzyl-2-chloro-N-(2-cyanoethyl)benzamide
CID 43911621
1-benzyl-1-(2-cyanoethyl)-3-(4-methylphenyl)urea
CID 2812361
1-benzyl-1-(2-cyanoethyl)-3-(2,6-difluorophenyl)urea
CID 3325886

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide (CID 43911967) is N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide is N#CCCN(Cc1ccccc1)C(=S)NC(=O)Cc1ccccc1.
What is the InChIKey of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is PMUPTACEMFDTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c20-12-7-13-22(15-17-10-5-2-6-11-17)19(24)21-18(23)14-16-8-3-1-4-9-16/h1-6,8-11H,7,13-15H2,(H,21,23,24).
What are the key properties of N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide?
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 337.45 g/mol, XLogP of 3.05, 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]-2-phenylacetamide is sourced from PubChem (CID 43911967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).