3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

C10H16N2OS — CID 146179663

IUPAC3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)c1c(NCCCN)c(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-6(2)7-8(10(14)9(7)13)12-5-3-4-11/h6,12H,3-5,11H2,1-2H3
InChIKeyKLYWRLPQRAOWAN-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.54
Rot. Bonds5

About 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one

3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179663) has the molecular formula C10H16N2OS and a molecular weight of 212.32 g/mol. Its IUPAC name is 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179663
Molecular FormulaC10H16N2OS
Molecular Weight212.32 g/mol
Exact Mass212.10
IUPAC Name3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
SMILESCC(C)c1c(NCCCN)c(=S)c1=O
InChIInChI=1S/C10H16N2OS/c1-6(2)7-8(10(14)9(7)13)12-5-3-4-11/h6,12H,3-5,11H2,1-2H3
InChIKeyKLYWRLPQRAOWAN-UHFFFAOYSA-N
XLogP1.54
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one (CID 146179663) is 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is CC(C)c1c(NCCCN)c(=S)c1=O.
What is the InChIKey of 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is KLYWRLPQRAOWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2OS/c1-6(2)7-8(10(14)9(7)13)12-5-3-4-11/h6,12H,3-5,11H2,1-2H3.
What are the key properties of 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one?
3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 212.32 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylamino)-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).