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

C12H20N2OS — CID 139376672

IUPAC3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCNc1c(N(C)CC)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-4-6-7-8-13-9-10(14(3)5-2)12(16)11(9)15/h13H,4-8H2,1-3H3
InChIKeyPWILIVIYIVVNHI-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.71
Rot. Bonds7

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

3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one (PubChem CID 139376672) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
PubChem CID139376672
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one
SMILESCCCCCNc1c(N(C)CC)c(=S)c1=O
InChIInChI=1S/C12H20N2OS/c1-4-6-7-8-13-9-10(14(3)5-2)12(16)11(9)15/h13H,4-8H2,1-3H3
InChIKeyPWILIVIYIVVNHI-UHFFFAOYSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.71
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

3-(Butylamino)-4-[2-(dimethylamino)ethylamino]cyclobut-3-ene-1,2-dione
CID 76318299
3-(Butylamino)-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 76325618
3-[3-(Dimethylamino)propyl-methylamino]-4-(hexylamino)cyclobut-3-ene-1,2-dione
CID 155518910
3,4-Bis(butylamino)cyclobut-3-ene-1,2-dione
CID 291891
3-[3-(Dimethylamino)propyl-methylamino]-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 155034424
3,4-Bis[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 90665614
3,4-Bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione
CID 90665618
2-[[2-(Butylamino)-3,4-dioxocyclobuten-1-yl]amino]ethyl-trimethylazanium
CID 76311116
3,4-Bis(propylamino)cyclobut-3-ene-1,2-dione
CID 2781289
3-(Dimethylamino)-4-(ethylamino)cyclobut-3-ene-1,2-dione
CID 20712502
3-Amino-4-(pentylamino)cyclobut-3-ene-1,2-dione
CID 87923561
3-(Heptylamino)-4-(propan-2-ylamino)cyclobut-3-ene-1,2-dione
CID 118067943

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The IUPAC name of 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one (CID 139376672) is 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one is CCCCCNc1c(N(C)CC)c(=S)c1=O.
What is the InChIKey of 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
The InChIKey is PWILIVIYIVVNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS/c1-4-6-7-8-13-9-10(14(3)5-2)12(16)11(9)15/h13H,4-8H2,1-3H3.
What are the key properties of 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one?
3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one has a molecular weight of 240.37 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(methyl)amino]-2-(pentylamino)-4-sulfanylidenecyclobut-2-en-1-one is sourced from PubChem (CID 139376672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).