N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide

C15H22N2OS — CID 61120224

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
SMILESCCC(C)(NC(=O)CCCc1ccccc1)C(N)=S
InChIInChI=1S/C15H22N2OS/c1-3-15(2,14(16)19)17-13(18)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyGUBSBUCEWZJXDW-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.58
Rot. Bonds7

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide (PubChem CID 61120224) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
PubChem CID61120224
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide
SMILESCCC(C)(NC(=O)CCCc1ccccc1)C(N)=S
InChIInChI=1S/C15H22N2OS/c1-3-15(2,14(16)19)17-13(18)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,16,19)(H,17,18)
InChIKeyGUBSBUCEWZJXDW-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
CID 61121154
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-thiophen-2-ylbutanamide
CID 61120765
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(3-methylphenyl)propanamide
CID 62366573
N-(1-bromo-3-methylpentan-3-yl)-4-phenylbutanamide
CID 114153222
2,2,3-trimethyl-3-(4-phenylbutanoylamino)butanoic acid
CID 65261163
N-carbamothioyl-5-phenylpentanamide
CID 154164034
2-cyclopropyl-2-(4-phenylbutanoylamino)propanoic acid
CID 43341227
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713
N-methyl-4-[4-(4-phenylbutyl)phenyl]butanamide
CID 58974296

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide (CID 61120224) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide is CCC(C)(NC(=O)CCCc1ccccc1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide?
The InChIKey is GUBSBUCEWZJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-3-15(2,14(16)19)17-13(18)11-7-10-12-8-5-4-6-9-12/h4-6,8-9H,3,7,10-11H2,1-2H3,(H2,16,19)(H,17,18).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide has a molecular weight of 278.42 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-phenylbutanamide is sourced from PubChem (CID 61120224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).