N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide

C13H26N2OS — CID 62651275

IUPACN-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(CC)CC(N)=S
InChIInChI=1S/C13H26N2OS/c1-4-7-8-10(5-2)13(16)15-11(6-3)9-12(14)17/h10-11H,4-9H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHGGTUZCYSKSMFL-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.77
Rot. Bonds9

About N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide

N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide (PubChem CID 62651275) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
PubChem CID62651275
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC NameN-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
SMILESCCCCC(CC)C(=O)NC(CC)CC(N)=S
InChIInChI=1S/C13H26N2OS/c1-4-7-8-10(5-2)13(16)15-11(6-3)9-12(14)17/h10-11H,4-9H2,1-3H3,(H2,14,17)(H,15,16)
InChIKeyHGGTUZCYSKSMFL-UHFFFAOYSA-N
XLogP2.77
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.77
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-hydroxyiminopentan-3-yl)-2-ethylhexanamide
CID 76947816
N-(1-amino-1-sulfanylidenepentan-3-yl)hexanamide
CID 62651450
N-(1-amino-4-methylpentan-2-yl)-2-ethylhexanamide
CID 55243513
2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
5-amino-2-(2-ethylhexanoylamino)-5-oxopentanoic acid
CID 43125486
N-(1-amino-3-methoxypropan-2-yl)-2-ethylhexanamide
CID 106180051
N-[(2S)-1-aminopropan-2-yl]-2-ethylhexanamide
CID 120504739
(2S)-2-ethylhexanehydrazide
CID 40549650
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-methylsulfonylpropanamide
CID 104519401
3-(2-ethylhexanoylamino)-3-sulfopropanoic acid
CID 57309841
(2S)-5-amino-2-(2-ethylhexanoylamino)pentanoic acid
CID 18606616
N-(3,3-dimethylbutan-2-yl)-2-ethylhexanamide
CID 58709489

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide (CID 62651275) is N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide is CCCCC(CC)C(=O)NC(CC)CC(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide?
The InChIKey is HGGTUZCYSKSMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-4-7-8-10(5-2)13(16)15-11(6-3)9-12(14)17/h10-11H,4-9H2,1-3H3,(H2,14,17)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide?
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide has a molecular weight of 258.43 g/mol, XLogP of 2.77, 9 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)-2-ethylhexanamide is sourced from PubChem (CID 62651275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).