2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide

C13H27N3OS — CID 54998440

IUPAC2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN(CCC(N)=S)C(C)C
InChIInChI=1S/C13H27N3OS/c1-6-13(4,5)15-12(17)9-16(10(2)3)8-7-11(14)18/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyYTIGJOUWQJJGHV-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.68
Rot. Bonds8

About 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide

2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide (PubChem CID 54998440) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide
PubChem CID54998440
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide
SMILESCCC(C)(C)NC(=O)CN(CCC(N)=S)C(C)C
InChIInChI=1S/C13H27N3OS/c1-6-13(4,5)15-12(17)9-16(10(2)3)8-7-11(14)18/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17)
InChIKeyYTIGJOUWQJJGHV-UHFFFAOYSA-N
XLogP1.68
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.68
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-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide?
The IUPAC name of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide (CID 54998440) is 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide.
What is the SMILES notation for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide?
The canonical SMILES for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)CN(CCC(N)=S)C(C)C.
What is the InChIKey of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide?
The InChIKey is YTIGJOUWQJJGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-6-13(4,5)15-12(17)9-16(10(2)3)8-7-11(14)18/h10H,6-9H2,1-5H3,(H2,14,18)(H,15,17).
What are the key properties of 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide?
2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 273.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-sulfanylidenepropyl)-propan-2-ylamino]-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 54998440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).