N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide

C14H28N2OS — CID 61120416

IUPACN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
SMILESCCC(C)(NC(=O)CC(C)CC(C)(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-7-14(6,12(15)18)16-11(17)8-10(2)9-13(3,4)5/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17)
InChIKeyPROLPKRZLFSIPV-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.02
Rot. Bonds6

About N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide

N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide (PubChem CID 61120416) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
PubChem CID61120416
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
SMILESCCC(C)(NC(=O)CC(C)CC(C)(C)C)C(N)=S
InChIInChI=1S/C14H28N2OS/c1-7-14(6,12(15)18)16-11(17)8-10(2)9-13(3,4)5/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17)
InChIKeyPROLPKRZLFSIPV-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.46
LogP ≤ 53.02
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-3-yl)-3,5,5-trimethylhexanamide
CID 62651644
N-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)-3-methylpentanamide
CID 114874782
3,5,5-trimethylhexanehydrazide
CID 142619235
N-(1-hydroxy-2-methylpropan-2-yl)-3,5,5-trimethylhexanamide
CID 43500958
N-(3-carbamothioylpentan-3-yl)-3,4,4-trimethylpentanamide
CID 63834681
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-methoxy-3-methylbutanamide
CID 103020321
N-(4-hydroxy-2-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 115968914
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351
N-(2-amino-2-methylpropyl)-3,5,5-trimethylhexanamide
CID 115303265
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-propylpentanamide
CID 82984485
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-cyclopentylpropanamide
CID 61121156
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 77038692

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide (CID 61120416) is N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide is CCC(C)(NC(=O)CC(C)CC(C)(C)C)C(N)=S.
What is the InChIKey of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide?
The InChIKey is PROLPKRZLFSIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-7-14(6,12(15)18)16-11(17)8-10(2)9-13(3,4)5/h10H,7-9H2,1-6H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide?
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide has a molecular weight of 272.46 g/mol, XLogP of 3.02, 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)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 61120416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).