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

C15H17N3OS — CID 43911968

IUPACN-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H17N3OS/c16-9-4-10-18(11-12-5-2-1-3-6-12)15(20)17-14(19)13-7-8-13/h1-3,5-6,13H,4,7-8,10-11H2,(H,17,19,20)
InChIKeyGCCSIALEUDXVEY-UHFFFAOYSA-N
MW287.39 g/mol
LogP2.21
Rot. Bonds5

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

N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide (PubChem CID 43911968) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
PubChem CID43911968
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC NameN-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H17N3OS/c16-9-4-10-18(11-12-5-2-1-3-6-12)15(20)17-14(19)13-7-8-13/h1-3,5-6,13H,4,7-8,10-11H2,(H,17,19,20)
InChIKeyGCCSIALEUDXVEY-UHFFFAOYSA-N
XLogP2.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 52.21
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-hydroxyethyl)carbamothioyl]cyclopropanecarboxamide
CID 2422869
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
CID 43911955
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
ethyl 3-[benzyl(cyclohexanecarbonylcarbamothioyl)amino]propanoate
CID 43910805
N-benzyl-N-(2-cyanoethyl)-2-cyclopentylacetamide
CID 54786502
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
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
cis-(1R,2S)-2-[benzyl(2-cyanoethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 93234593
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide (CID 43911968) is N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide is N#CCCN(Cc1ccccc1)C(=S)NC(=O)C1CC1.
What is the InChIKey of N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide?
The InChIKey is GCCSIALEUDXVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c16-9-4-10-18(11-12-5-2-1-3-6-12)15(20)17-14(19)13-7-8-13/h1-3,5-6,13H,4,7-8,10-11H2,(H,17,19,20).
What are the key properties of N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide?
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide has a molecular weight of 287.39 g/mol, XLogP of 2.21, 5 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]cyclopropanecarboxamide is sourced from PubChem (CID 43911968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).