2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen

C13H24N2OS — CID 156818344

IUPAC2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
SMILESCCCCCNc1c(N(CC)CC)c(=O)c1=S.[H][H]
InChIInChI=1S/C13H22N2OS.H2/c1-4-7-8-9-14-10-11(12(16)13(10)17)15(5-2)6-3;/h14H,4-9H2,1-3H3;1H
InChIKeyBBFUSCPUHKDWSV-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.35
Rot. Bonds8

About 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen

2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen (PubChem CID 156818344) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen.

Molecular Properties

Compound Name2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
PubChem CID156818344
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen
SMILESCCCCCNc1c(N(CC)CC)c(=O)c1=S.[H][H]
InChIInChI=1S/C13H22N2OS.H2/c1-4-7-8-9-14-10-11(12(16)13(10)17)15(5-2)6-3;/h14H,4-9H2,1-3H3;1H
InChIKeyBBFUSCPUHKDWSV-UHFFFAOYSA-N
XLogP3.35
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
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-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179641
3-(butylamino)-4-(diethylamino)cyclobut-3-ene-1,2-dithione;ethane
CID 156727832
2-[ethyl(methyl)amino]-3-(5-methylhexylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155281364
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146475314
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
3-(hexylamino)-4-(hydroxyamino)cyclobut-3-ene-1,2-dione
CID 11528595
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidene-2-(2-sulfanylpropan-2-yl)cyclobut-2-en-1-one
CID 146179925
3-[4-(dioctylamino)butylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 176664991
2,3-bis(diethylamino)cycloprop-2-ene-1-thione
CID 13329914
3-(butylamino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 126717462
3-(diethylamino)-4-[hexyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 155278362

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen?
The IUPAC name of 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen (CID 156818344) is 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen.
What is the SMILES notation for 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen?
The canonical SMILES for 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen is CCCCCNc1c(N(CC)CC)c(=O)c1=S.[H][H].
What is the InChIKey of 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen?
The InChIKey is BBFUSCPUHKDWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS.H2/c1-4-7-8-9-14-10-11(12(16)13(10)17)15(5-2)6-3;/h14H,4-9H2,1-3H3;1H.
What are the key properties of 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen?
2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen has a molecular weight of 256.41 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-3-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 156818344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).