2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

C9H14N2OS — CID 139376934

IUPAC2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCN(C)c1c(C)c(=O)c1=S
InChIInChI=1S/C9H14N2OS/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3
InChIKeyMPQOKEDOEQYALV-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.62
Rot. Bonds4

About 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one

2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376934) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376934
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
SMILESCNCCN(C)c1c(C)c(=O)c1=S
InChIInChI=1S/C9H14N2OS/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3
InChIKeyMPQOKEDOEQYALV-UHFFFAOYSA-N
XLogP0.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(dimethylamino)butyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 155278551
3-[2-[ethyl(propyl)amino]ethyl-methylamino]-2-methyl-4-sulfanylidenecyclobut-2-en-1-one
CID 139376937
3-[methyl-[4-(methylamino)butyl]amino]-2-propan-2-yl-4-sulfanylidenecyclobut-2-en-1-one
CID 146180671
3-[2-(diethylamino)ethyl-methylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 155278540
3-(dimethylamino)-2-[methyl(4-methylpentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146180681
2-[methyl-[4-(methylamino)butyl]amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 155719727
3-[butyl(methyl)amino]-2-(dimethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 155278363
4-hydroxy-1,3-dimethyl-6-[methyl-[2-(methylamino)ethyl]amino]pyridin-2-one
CID 54738569
2-amino-3-[methyl(5-methylhexyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 146179875
propane;N,N',N'-trimethylethane-1,2-diamine
CID 176717346
N,N'-dimethyl-N'-phosphanylethane-1,2-diamine
CID 129067640
lithium;hydride;N,N',N'-trimethylethane-1,2-diamine
CID 173063979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one (CID 139376934) is 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is CNCCN(C)c1c(C)c(=O)c1=S.
What is the InChIKey of 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is MPQOKEDOEQYALV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-6-7(9(13)8(6)12)11(3)5-4-10-2/h10H,4-5H2,1-3H3.
What are the key properties of 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one?
2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(methylamino)ethyl]amino]-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).