4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide

C10H21N3OS — CID 63889932

IUPAC4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(C)C(C)CC(N)=S
InChIInChI=1S/C10H21N3OS/c1-8(7-9(11)15)13(3)6-4-5-10(14)12-2/h8H,4-7H2,1-3H3,(H2,11,15)(H,12,14)
InChIKeyDOTGKPWPUMODTE-UHFFFAOYSA-N
MW231.36 g/mol
LogP0.51
Rot. Bonds7

About 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide

4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide (PubChem CID 63889932) has the molecular formula C10H21N3OS and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide.

Molecular Properties

Compound Name4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
PubChem CID63889932
Molecular FormulaC10H21N3OS
Molecular Weight231.36 g/mol
Exact Mass231.14
IUPAC Name4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide
SMILESCNC(=O)CCCN(C)C(C)CC(N)=S
InChIInChI=1S/C10H21N3OS/c1-8(7-9(11)15)13(3)6-4-5-10(14)12-2/h8H,4-7H2,1-3H3,(H2,11,15)(H,12,14)
InChIKeyDOTGKPWPUMODTE-UHFFFAOYSA-N
XLogP0.51
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide?
The IUPAC name of 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide (CID 63889932) is 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide.
What is the SMILES notation for 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide?
The canonical SMILES for 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide is CNC(=O)CCCN(C)C(C)CC(N)=S.
What is the InChIKey of 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide?
The InChIKey is DOTGKPWPUMODTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3OS/c1-8(7-9(11)15)13(3)6-4-5-10(14)12-2/h8H,4-7H2,1-3H3,(H2,11,15)(H,12,14).
What are the key properties of 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide?
4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide has a molecular weight of 231.36 g/mol, XLogP of 0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]-N-methylbutanamide is sourced from PubChem (CID 63889932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).