2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one

C9H14N2OS — CID 146179806

IUPAC2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCNc1c(N)c(=O)c1=S
InChIInChI=1S/C9H14N2OS/c1-5(2)3-4-11-7-6(10)8(12)9(7)13/h5,11H,3-4,10H2,1-2H3
InChIKeyASVKKIGLOCEPIB-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.69
Rot. Bonds4

About 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one

2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179806) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179806
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)CCNc1c(N)c(=O)c1=S
InChIInChI=1S/C9H14N2OS/c1-5(2)3-4-11-7-6(10)8(12)9(7)13/h5,11H,3-4,10H2,1-2H3
InChIKeyASVKKIGLOCEPIB-UHFFFAOYSA-N
XLogP1.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 146179806) is 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one is CC(C)CCNc1c(N)c(=O)c1=S.
What is the InChIKey of 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is ASVKKIGLOCEPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-5(2)3-4-11-7-6(10)8(12)9(7)13/h5,11H,3-4,10H2,1-2H3.
What are the key properties of 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one?
2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).