3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one

C12H20N2OS — CID 146179632

IUPAC3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(NCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-13-8-9(11(16)10(8)15)14-7-6-12(2,3)4/h13-14H,5-7H2,1-4H3
InChIKeyXOVFMKOMOJIMIF-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.93
Rot. Bonds5

About 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one

3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 146179632) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID146179632
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCNc1c(NCCC(C)(C)C)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-5-13-8-9(11(16)10(8)15)14-7-6-12(2,3)4/h13-14H,5-7H2,1-4H3
InChIKeyXOVFMKOMOJIMIF-UHFFFAOYSA-N
XLogP2.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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
2-(dimethylamino)-3-(3,3-dimethylbutylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146179898
3-(4,4-dimethylpentyl)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 157464516
2-[4,4-dimethylpentyl(methyl)amino]-3-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146180675
3-(ethylamino)-4-(4-methylpentylamino)cyclobut-3-ene-1,2-dithione
CID 166696780
3-tert-butyl-2-[2-[2-(ethylamino)ethoxy]ethylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153333307
3-(4,4-dimethylpentylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 146180596
3-amino-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 146475314
3-(4,4-dimethylpentylamino)-4-sulfanylcyclobut-3-ene-1,2-dithione
CID 167267062
N-(3,3-dimethylbutyl)-2,4,6-trimethylaniline
CID 63448276
2-tert-butyl-3-[4-[ethyl(methyl)amino]butylamino]-4-sulfanylidenecyclobut-2-en-1-one
CID 153438731
2-[5,5-dimethylhexyl(methyl)amino]-3-(methylamino)-4-sulfanylidenecyclobut-2-en-1-one
CID 139376681

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 146179632) is 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCNc1c(NCCC(C)(C)C)c(=S)c1=O.
What is the InChIKey of 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is XOVFMKOMOJIMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-5-13-8-9(11(16)10(8)15)14-7-6-12(2,3)4/h13-14H,5-7H2,1-4H3.
What are the key properties of 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one?
3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutylamino)-2-(ethylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 146179632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).