N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide

C13H16N2OS — CID 78968777

IUPACN-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
SMILESCCCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-9-15(10-8-14)13(16)11-17-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyJBLYFDLRAQKGLS-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.54
Rot. Bonds6

About N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide

N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide (PubChem CID 78968777) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
PubChem CID78968777
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide
SMILESCCCN(CC#N)C(=O)CSc1ccccc1
InChIInChI=1S/C13H16N2OS/c1-2-9-15(10-8-14)13(16)11-17-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3
InChIKeyJBLYFDLRAQKGLS-UHFFFAOYSA-N
XLogP2.54
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
CID 78915937
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(cyanomethyl)-N-propylacetamide
CID 60560791
N-(cyanomethyl)-2-(2-hydroxyphenyl)-N-propylacetamide
CID 80741251
N-ethyl-N-(3-hydroxypropyl)-2-phenylsulfanylacetamide
CID 113339399
N-benzyl-2-(4-fluorophenyl)sulfanyl-N-propylacetamide
CID 134028397
N-benzyl-N-ethyl-2-phenylsulfanylacetamide
CID 1122625
N-(cyanomethyl)-2-methyl-2-phenyl-N-propylpropanamide
CID 61224496
N,N-dimethyl-2-phenylsulfanylacetamide
CID 10921439
N-ethyl-N-(2-methylprop-2-enyl)-2-phenylsulfanylacetamide
CID 78762330
2-phenylsulfanyl-N-(piperidin-2-ylmethyl)-N-propylacetamide
CID 106625638
N-(cyanomethyl)-2-(2,5-dimethylphenyl)-N-propylacetamide
CID 62537191
N-(3-aminophenyl)-2-phenylsulfanyl-N-propylacetamide
CID 79212146

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide?
The IUPAC name of N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide (CID 78968777) is N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide is CCCN(CC#N)C(=O)CSc1ccccc1.
What is the InChIKey of N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide?
The InChIKey is JBLYFDLRAQKGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-9-15(10-8-14)13(16)11-17-12-6-4-3-5-7-12/h3-7H,2,9-11H2,1H3.
What are the key properties of N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide?
N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide has a molecular weight of 248.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-phenylsulfanyl-N-propylacetamide is sourced from PubChem (CID 78968777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).