(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide

C16H20N2OS — CID 102425655

IUPAC(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(=O)NCCCC
InChIInChI=1S/C16H20N2OS/c1-3-4-10-18-16(19)15(20)14(12(2)11-17)13-8-6-5-7-9-13/h5-9,14-15,20H,2-4,10H2,1H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyKUDCNGVOWVILBR-HUUCEWRRSA-N
MW288.42 g/mol
LogP3.06
Rot. Bonds7

About (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide

(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide (PubChem CID 102425655) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide.

Molecular Properties

Compound Name(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
PubChem CID102425655
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
SMILESC=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(=O)NCCCC
InChIInChI=1S/C16H20N2OS/c1-3-4-10-18-16(19)15(20)14(12(2)11-17)13-8-6-5-7-9-13/h5-9,14-15,20H,2-4,10H2,1H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyKUDCNGVOWVILBR-HUUCEWRRSA-N
XLogP3.06
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-4-cyano-3-phenyl-2-sulfanylpent-4-enamide
CID 102425649
N'-butyl-2-phenylpropanediamide
CID 70180418
N-butyl-2-hydroxy-2-phenylacetamide
CID 15353717
N-butyl-2-phenylpropanamide
CID 101453557
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
(Z)-N-butyl-2-cyano-3-(1-phenylethylamino)prop-2-enamide
CID 108833615
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
N-dodecyl-2,2-diphenylacetamide
CID 5143289
(3Z)-3-amino-N-butyl-3-hydroxyimino-2-phenylpropanamide
CID 55128921
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
3-cyano-2-methyl-N-octylbut-3-enamide
CID 23452231

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The IUPAC name of (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide (CID 102425655) is (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide.
What is the SMILES notation for (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The canonical SMILES for (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide is C=C(C#N)[C@H](c1ccccc1)[C@@H](S)C(=O)NCCCC.
What is the InChIKey of (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
The InChIKey is KUDCNGVOWVILBR-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-3-4-10-18-16(19)15(20)14(12(2)11-17)13-8-6-5-7-9-13/h5-9,14-15,20H,2-4,10H2,1H3,(H,18,19)/t14-,15-/m1/s1.
What are the key properties of (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide?
(2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide has a molecular weight of 288.42 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-butyl-4-cyano-3-phenyl-2-sulfanylpent-4-enamide is sourced from PubChem (CID 102425655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).