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

C9H14N2OS — CID 146475314

IUPAC3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCNc1c(N)c(=S)c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-11-7-6(10)9(13)8(7)12/h11H,2-5,10H2,1H3
InChIKeyHBFSHUMWGWNWDC-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.84
Rot. Bonds5

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

3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146475314) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146475314
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCNc1c(N)c(=S)c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-11-7-6(10)9(13)8(7)12/h11H,2-5,10H2,1H3
InChIKeyHBFSHUMWGWNWDC-UHFFFAOYSA-N
XLogP1.84
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.84
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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Related Compounds

2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
CID 156818344
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
2,4-dimethyl-3-N-tetradecylbenzene-1,3,5-triamine
CID 87803959
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
2-amino-3-(3-methylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179806
2,6-diethyl-N-octylaniline
CID 63491055
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
CID 10409207
4,6-dichloro-2-N-pentylpyrimidine-2,5-diamine
CID 87963058
4-bromo-2,6-dichloro-N-pentylaniline
CID 28992958
3-[3-[hexyl(octyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 155720132

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 146475314) is 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCCCCNc1c(N)c(=S)c1=O.
What is the InChIKey of 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is HBFSHUMWGWNWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-5-11-7-6(10)9(13)8(7)12/h11H,2-5,10H2,1H3.
What are the key properties of 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146475314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).