potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione

C22H41KN2OS2 — CID 155719999

IUPACpotassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
SMILESCC.CC(=S)C=C(C)C.CCCN(CC)CCCCNc1cc(=S)c1=O.[CH3-].[K+]
InChIInChI=1S/C13H22N2OS.C6H10S.C2H6.CH3.K/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16;1-5(2)4-6(3)7;1-2;;/h10,14H,3-9H2,1-2H3;4H,1-3H3;1-2H3;1H3;/q;;;-1;+1
InChIKeyUCVCKWHIHVARCV-UHFFFAOYSA-N
MW452.82 g/mol
LogP3.40
Rot. Bonds10

About potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione

potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione (PubChem CID 155719999) has the molecular formula C22H41KN2OS2 and a molecular weight of 452.82 g/mol. Its IUPAC name is potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione.

Molecular Properties

Compound Namepotassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
PubChem CID155719999
Molecular FormulaC22H41KN2OS2
Molecular Weight452.82 g/mol
Exact Mass452.23
IUPAC Namepotassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
SMILESCC.CC(=S)C=C(C)C.CCCN(CC)CCCCNc1cc(=S)c1=O.[CH3-].[K+]
InChIInChI=1S/C13H22N2OS.C6H10S.C2H6.CH3.K/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16;1-5(2)4-6(3)7;1-2;;/h10,14H,3-9H2,1-2H3;4H,1-3H3;1-2H3;1H3;/q;;;-1;+1
InChIKeyUCVCKWHIHVARCV-UHFFFAOYSA-N
XLogP3.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione?
The IUPAC name of potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione (CID 155719999) is potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione.
What is the SMILES notation for potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione?
The canonical SMILES for potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione is CC.CC(=S)C=C(C)C.CCCN(CC)CCCCNc1cc(=S)c1=O.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione?
The InChIKey is UCVCKWHIHVARCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS.C6H10S.C2H6.CH3.K/c1-3-8-15(4-2)9-6-5-7-14-11-10-12(17)13(11)16;1-5(2)4-6(3)7;1-2;;/h10,14H,3-9H2,1-2H3;4H,1-3H3;1-2H3;1H3;/q;;;-1;+1.
What are the key properties of potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione?
potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione has a molecular weight of 452.82 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione is sourced from PubChem (CID 155719999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).