2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide

C9H19N3OS — CID 65247130

IUPAC2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide
SMILESCN(CCC(C)(C)C(N)=S)CC(N)=O
InChIInChI=1S/C9H19N3OS/c1-9(2,8(11)14)4-5-12(3)6-7(10)13/h4-6H2,1-3H3,(H2,10,13)(H2,11,14)
InChIKeyQGCZLJUXQAQHNH-UHFFFAOYSA-N
MW217.34 g/mol
LogP0.11
Rot. Bonds6

About 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide

2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide (PubChem CID 65247130) has the molecular formula C9H19N3OS and a molecular weight of 217.34 g/mol. Its IUPAC name is 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide.

Molecular Properties

Compound Name2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide
PubChem CID65247130
Molecular FormulaC9H19N3OS
Molecular Weight217.34 g/mol
Exact Mass217.12
IUPAC Name2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide
SMILESCN(CCC(C)(C)C(N)=S)CC(N)=O
InChIInChI=1S/C9H19N3OS/c1-9(2,8(11)14)4-5-12(3)6-7(10)13/h4-6H2,1-3H3,(H2,10,13)(H2,11,14)
InChIKeyQGCZLJUXQAQHNH-UHFFFAOYSA-N
XLogP0.11
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 50.11
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 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide?
The IUPAC name of 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide (CID 65247130) is 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide.
What is the SMILES notation for 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide?
The canonical SMILES for 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide is CN(CCC(C)(C)C(N)=S)CC(N)=O.
What is the InChIKey of 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide?
The InChIKey is QGCZLJUXQAQHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3OS/c1-9(2,8(11)14)4-5-12(3)6-7(10)13/h4-6H2,1-3H3,(H2,10,13)(H2,11,14).
What are the key properties of 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide?
2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide has a molecular weight of 217.34 g/mol, XLogP of 0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3,3-dimethyl-4-sulfanylidenebutyl)-methylamino]acetamide is sourced from PubChem (CID 65247130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).