4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide

C9H20N2OS — CID 66229501

IUPAC4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSCC(C)(C)N
InChIInChI=1S/C9H20N2OS/c1-9(2,10)7-13-6-4-5-8(12)11-3/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyWVOFCGZERHNDPB-UHFFFAOYSA-N
MW204.34 g/mol
LogP0.98
Rot. Bonds6

About 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide

4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide (PubChem CID 66229501) has the molecular formula C9H20N2OS and a molecular weight of 204.34 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide.

Molecular Properties

Compound Name4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide
PubChem CID66229501
Molecular FormulaC9H20N2OS
Molecular Weight204.34 g/mol
Exact Mass204.13
IUPAC Name4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide
SMILESCNC(=O)CCCSCC(C)(C)N
InChIInChI=1S/C9H20N2OS/c1-9(2,10)7-13-6-4-5-8(12)11-3/h4-7,10H2,1-3H3,(H,11,12)
InChIKeyWVOFCGZERHNDPB-UHFFFAOYSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.34
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide?
The IUPAC name of 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide (CID 66229501) is 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide.
What is the SMILES notation for 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide?
The canonical SMILES for 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide is CNC(=O)CCCSCC(C)(C)N.
What is the InChIKey of 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide?
The InChIKey is WVOFCGZERHNDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS/c1-9(2,10)7-13-6-4-5-8(12)11-3/h4-7,10H2,1-3H3,(H,11,12).
What are the key properties of 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide?
4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide has a molecular weight of 204.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropyl)sulfanyl-N-methylbutanamide is sourced from PubChem (CID 66229501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).