potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

C25H47KN2OS2 — CID 155720115

IUPACpotassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESC=C(C(C)=S)C(C)(C)C.CC.CCCN(CC)CCCCN(C)c1cc(=S)c1=O.[CH3-].[K+]
InChIInChI=1S/C14H24N2OS.C8H14S.C2H6.CH3.K/c1-4-8-16(5-2)10-7-6-9-15(3)12-11-13(18)14(12)17;1-6(7(2)9)8(3,4)5;1-2;;/h11H,4-10H2,1-3H3;1H2,2-5H3;1-2H3;1H3;/q;;;-1;+1
InChIKeyBGLBSFBMMXWNHG-UHFFFAOYSA-N
MW494.90 g/mol
LogP4.06
Rot. Bonds10

About potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one

potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 155720115) has the molecular formula C25H47KN2OS2 and a molecular weight of 494.90 g/mol. Its IUPAC name is potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Namepotassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID155720115
Molecular FormulaC25H47KN2OS2
Molecular Weight494.90 g/mol
Exact Mass494.28
IUPAC Namepotassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESC=C(C(C)=S)C(C)(C)C.CC.CCCN(CC)CCCCN(C)c1cc(=S)c1=O.[CH3-].[K+]
InChIInChI=1S/C14H24N2OS.C8H14S.C2H6.CH3.K/c1-4-8-16(5-2)10-7-6-9-15(3)12-11-13(18)14(12)17;1-6(7(2)9)8(3,4)5;1-2;;/h11H,4-10H2,1-3H3;1H2,2-5H3;1-2H3;1H3;/q;;;-1;+1
InChIKeyBGLBSFBMMXWNHG-UHFFFAOYSA-N
XLogP4.06
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.90
LogP ≤ 54.06
H-Bond Donors ≤ 50
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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Related Compounds

potassium;carbanide;ethane;2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one;4-methylpent-3-ene-2-thione
CID 155719999
2-[4-[ethyl(propyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155599648
2-[methyl-[2-[methyl(propyl)amino]ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155719922
2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155719727
3-tert-butyl-4-[3-[ethyl(propyl)amino]propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 146180046
3-[3-[ethyl(propyl)amino]propyl-methylamino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 167267503
6-[ethyl(propyl)amino]hexan-2-one
CID 43792940
3-tert-butyl-2-[3-[ethyl(propyl)amino]propylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438732
3-[2-[ethyl(propyl)amino]ethyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376937
N-ethyl-3-methylidene-N-propylhexan-1-amine
CID 167115733
2-[3-(dipropylamino)propyl-methylamino]-3-methyl-4-sulfanylidenecyclobut-2-en-1-one;ethane;propane
CID 156727871
5-[ethyl(propyl)amino]pentan-2-one
CID 43792941

Frequently Asked Questions

What is the IUPAC name of potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one (CID 155720115) is potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is C=C(C(C)=S)C(C)(C)C.CC.CCCN(CC)CCCCN(C)c1cc(=S)c1=O.[CH3-].[K+].
What is the InChIKey of potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is BGLBSFBMMXWNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS.C8H14S.C2H6.CH3.K/c1-4-8-16(5-2)10-7-6-9-15(3)12-11-13(18)14(12)17;1-6(7(2)9)8(3,4)5;1-2;;/h11H,4-10H2,1-3H3;1H2,2-5H3;1-2H3;1H3;/q;;;-1;+1.
What are the key properties of potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one?
potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 494.90 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;carbanide;4,4-dimethyl-3-methylidenepentane-2-thione;ethane;2-[4-[ethyl(propyl)amino]butyl-methylamino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 155720115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).