N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide

C15H22N2OS — CID 61120695

IUPACN-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide
SMILESCCCC(NC(=O)C(CC)c1ccccc1)C(N)=S
InChIInChI=1S/C15H22N2OS/c1-3-8-13(14(16)19)17-15(18)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyBECQCLSWAMXHOZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.75
Rot. Bonds7

About N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide

N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide (PubChem CID 61120695) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide
PubChem CID61120695
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide
SMILESCCCC(NC(=O)C(CC)c1ccccc1)C(N)=S
InChIInChI=1S/C15H22N2OS/c1-3-8-13(14(16)19)17-15(18)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyBECQCLSWAMXHOZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-hydroxy-2-(2-phenylbutanoylamino)butanoic acid
CID 67038648
(2-phenylbutanoylamino)urea
CID 63946462
4-methoxy-2-(2-phenylbutanoylamino)butanoic acid
CID 62478750
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-propylpentanamide
CID 82984600
(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]pentanoic acid
CID 103869746
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-methylbenzamide
CID 61120312
(2S)-4-methoxy-4-oxo-2-(2-phenylbutanoylamino)butanoic acid
CID 63307236
N-(1-amino-4-methylpentan-3-yl)-2-phenylbutanamide
CID 106356833
3-(2-phenylbutanoylamino)butanoic acid
CID 43240651
(2R)-2-phenylbutanamide
CID 139147476
(2S)-2-[(3-amino-2-phenylpropanoyl)amino]hexanoic acid
CID 107147010
(2S)-N-ethoxy-2-phenylbutanamide
CID 94018307

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide (CID 61120695) is N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide is CCCC(NC(=O)C(CC)c1ccccc1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide?
The InChIKey is BECQCLSWAMXHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-8-13(14(16)19)17-15(18)12(4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide?
N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide has a molecular weight of 278.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepentan-2-yl)-2-phenylbutanamide is sourced from PubChem (CID 61120695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).