N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide

C14H20N2OS — CID 61121154

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
SMILESCCC(C)(NC(=O)CCc1ccccc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-3-14(2,13(15)18)16-12(17)10-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBRKUFPACXNAFPQ-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.19
Rot. Bonds6

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide (PubChem CID 61121154) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
PubChem CID61121154
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide
SMILESCCC(C)(NC(=O)CCc1ccccc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-3-14(2,13(15)18)16-12(17)10-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,18)(H,16,17)
InChIKeyBRKUFPACXNAFPQ-UHFFFAOYSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.19
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)-4-phenylbutanamide
CID 61120224
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(3-methylphenyl)propanamide
CID 62366573
N-[1-chloro-2-(chloromethyl)butan-2-yl]-3-phenylpropanamide
CID 107867522
N-(2-cyanopropan-2-yl)-3-phenylpropanamide
CID 55029032
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
N-tert-butyl-4-(3-phenylpropanoylamino)pentanamide
CID 145021408
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79793673
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
N-(2,2-dimethylpropyl)-3-phenylpropanamide
CID 100801997
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
(2S)-2-[(4-hydroxyphenyl)methyl]-2-(3-phenylpropanoylamino)butanoic acid
CID 68843476
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-(2,2,2-trifluoroethoxy)propanamide
CID 103208340

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide (CID 61121154) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide is CCC(C)(NC(=O)CCc1ccccc1)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide?
The InChIKey is BRKUFPACXNAFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-14(2,13(15)18)16-12(17)10-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-phenylpropanamide has a molecular weight of 264.39 g/mol, XLogP of 2.19, 6 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)-3-phenylpropanamide is sourced from PubChem (CID 61121154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).