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

C13H26N2OS — CID 82985436

IUPACN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(C(N)=S)C(C)C
InChIInChI=1S/C13H26N2OS/c1-5-7-10(8-6-2)13(16)15-11(9(3)4)12(14)17/h9-11H,5-8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyMLTBBEBJHUSKOE-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.63
Rot. Bonds8

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

N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide (PubChem CID 82985436) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide
PubChem CID82985436
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide
SMILESCCCC(CCC)C(=O)NC(C(N)=S)C(C)C
InChIInChI=1S/C13H26N2OS/c1-5-7-10(8-6-2)13(16)15-11(9(3)4)12(14)17/h9-11H,5-8H2,1-4H3,(H2,14,17)(H,15,16)
InChIKeyMLTBBEBJHUSKOE-UHFFFAOYSA-N
XLogP2.63
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.63
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-1-sulfanylidenepentan-2-yl)-2-propylpentanamide
CID 82983954
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)dodecanamide
CID 65448032
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)nonanamide
CID 65450288
N-butan-2-yl-2-propylpentanamide
CID 115532227
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-2-propylpentanamide
CID 82984600
2-(2-decyldodecanoylamino)-3-methylbutanoic acid
CID 175571360
N-(4-methylpentan-2-yl)-2-propylpentanamide
CID 173327827
diethyl 2-(2-propylpentanoylamino)propanedioate
CID 82989756
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-methylpentanamide
CID 77038862
3-methyl-2-(2-methylpentanoylamino)butanoic acid
CID 43209765
N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-carbamothioyl-3-methylbutanamide
CID 106345624
methyl (2S)-2-[[(2R)-2-aminopentanoyl]amino]-3-methylbutanoate
CID 107568571

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide?
The IUPAC name of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide (CID 82985436) is N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide?
The canonical SMILES for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide is CCCC(CCC)C(=O)NC(C(N)=S)C(C)C.
What is the InChIKey of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide?
The InChIKey is MLTBBEBJHUSKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-5-7-10(8-6-2)13(16)15-11(9(3)4)12(14)17/h9-11H,5-8H2,1-4H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide?
N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide has a molecular weight of 258.43 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide is sourced from PubChem (CID 82985436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).