N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide

C14H28N2OS — CID 62651644

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
SMILESCCC(CC(N)=S)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H28N2OS/c1-6-11(8-12(15)18)16-13(17)7-10(2)9-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,18)(H,16,17)
InChIKeyDCSZJHDLAUZMJD-UHFFFAOYSA-N
MW272.46 g/mol
LogP3.02
Rot. Bonds7

About N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide (PubChem CID 62651644) has the molecular formula C14H28N2OS and a molecular weight of 272.46 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
PubChem CID62651644
Molecular FormulaC14H28N2OS
Molecular Weight272.46 g/mol
Exact Mass272.19
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide
SMILESCCC(CC(N)=S)NC(=O)CC(C)CC(C)(C)C
InChIInChI=1S/C14H28N2OS/c1-6-11(8-12(15)18)16-13(17)7-10(2)9-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,18)(H,16,17)
InChIKeyDCSZJHDLAUZMJD-UHFFFAOYSA-N
XLogP3.02
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
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)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602720
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3,5,5-trimethylhexanamide
CID 61120416
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
3,5,5-trimethylhexanehydrazide
CID 142619235
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methoxy-2-methylpropanamide
CID 103020409
(2R)-4-amino-4-oxo-2-(3,5,5-trimethylhexanoylamino)butanoic acid
CID 114004733
3,5,5-trimethyl-N-(3-oxobutan-2-yl)hexanamide
CID 64997307
N-(1-amino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 65190783
1-(1-amino-1-sulfanylidenepentan-3-yl)-3-ethylurea
CID 62651279
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-3,5,5-trimethylhexanamide
CID 77038692
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
CID 104519401
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide (CID 62651644) is N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide is CCC(CC(N)=S)NC(=O)CC(C)CC(C)(C)C.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide?
The InChIKey is DCSZJHDLAUZMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2OS/c1-6-11(8-12(15)18)16-13(17)7-10(2)9-14(3,4)5/h10-11H,6-9H2,1-5H3,(H2,15,18)(H,16,17).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-3,5,5-trimethylhexanamide has a molecular weight of 272.46 g/mol, XLogP of 3.02, 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-3-yl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 62651644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).