N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide

C16H15N3OS2 — CID 43911955

IUPACN-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccs1
InChIInChI=1S/C16H15N3OS2/c17-9-5-10-19(12-13-6-2-1-3-7-13)16(21)18-15(20)14-8-4-11-22-14/h1-4,6-8,11H,5,10,12H2,(H,18,20,21)
InChIKeyUSLFTPWMAKJDQE-UHFFFAOYSA-N
MW329.45 g/mol
LogP3.18
Rot. Bonds5

About N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide

N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide (PubChem CID 43911955) has the molecular formula C16H15N3OS2 and a molecular weight of 329.45 g/mol. Its IUPAC name is N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
PubChem CID43911955
Molecular FormulaC16H15N3OS2
Molecular Weight329.45 g/mol
Exact Mass329.07
IUPAC NameN-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide
SMILESN#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccs1
InChIInChI=1S/C16H15N3OS2/c17-9-5-10-19(12-13-6-2-1-3-7-13)16(21)18-15(20)14-8-4-11-22-14/h1-4,6-8,11H,5,10,12H2,(H,18,20,21)
InChIKeyUSLFTPWMAKJDQE-UHFFFAOYSA-N
XLogP3.18
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[benzyl(2-hydroxyethyl)carbamothioyl]thiophene-2-carboxamide
CID 4942342
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-phenylacetamide
CID 43911967
N-[benzyl(2-cyanoethyl)carbamothioyl]cyclopropanecarboxamide
CID 43911968
N-[benzyl(2-cyanoethyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 43912041
(E)-N-[2-cyanoethyl(2-phenylethyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 54790300
N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 74906276
N,N'-dibenzyl-N,N'-bis(2-cyanoethyl)decanediamide
CID 43911774
N-[4-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 86864873
(E)-N-[benzyl(2-cyanoethyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 43912068
N-[2-[acetyl(benzyl)amino]ethyl]thiophene-2-carboxamide
CID 113053992
N-benzyl-N-(2-cyanoethyl)butanamide
CID 43911640
N-(2-cyanoethyl)thiophene-2-carboxamide
CID 60656092

Frequently Asked Questions

What is the IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide (CID 43911955) is N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide is N#CCCN(Cc1ccccc1)C(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide?
The InChIKey is USLFTPWMAKJDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS2/c17-9-5-10-19(12-13-6-2-1-3-7-13)16(21)18-15(20)14-8-4-11-22-14/h1-4,6-8,11H,5,10,12H2,(H,18,20,21).
What are the key properties of N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide?
N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide has a molecular weight of 329.45 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzyl(2-cyanoethyl)carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 43911955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).