3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione

C11H15N3O2S — CID 75202265

IUPAC3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O
InChIInChI=1S/C11H15N3O2S/c1-13(2)8-9(11(16)10(8)15)14(3)6-4-5-12-7-17/h4-6H2,1-3H3
InChIKeyAPOWODFEIYMQEK-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.28
Rot. Bonds6

About 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione

3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 75202265) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID75202265
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione
SMILESCN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O
InChIInChI=1S/C11H15N3O2S/c1-13(2)8-9(11(16)10(8)15)14(3)6-4-5-12-7-17/h4-6H2,1-3H3
InChIKeyAPOWODFEIYMQEK-UHFFFAOYSA-N
XLogP0.28
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-Bis[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 86293151
3-Amino-4-[3-(dimethylamino)propyl-methylamino]cyclobut-3-ene-1,2-dione
CID 155054644
3,4-Bis(diethylamino)cyclobut-3-ene-1,2-dione
CID 394542
3-Amino-4-(diethylamino)cyclobut-3-ene-1,2-dione
CID 15273880
3-(Dimethylamino)-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 20645104
3-[Ethyl(methyl)amino]-4-[methyl(propan-2-yl)amino]cyclobut-3-ene-1,2-dione
CID 57982043
3-Amino-4-[methyl(propyl)amino]cyclobut-3-ene-1,2-dione
CID 88263679
3-Amino-4-[ethyl(propyl)amino]cyclobut-3-ene-1,2-dione
CID 88270911
3-(Dimethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376674
3-(Diethylamino)-2-[methyl(pentyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376677
3-Amino-4-[butyl(methyl)amino]cyclobut-3-ene-1,2-dione
CID 139376771
3-[Ethyl(methyl)amino]-2-[methyl(propyl)amino]-4-sulfanylidenecyclobut-2-en-1-one
CID 139376813

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione (CID 75202265) is 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione is CN(C)c1c(N(C)CCCN=C=S)c(=O)c1=O.
What is the InChIKey of 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is APOWODFEIYMQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c1-13(2)8-9(11(16)10(8)15)14(3)6-4-5-12-7-17/h4-6H2,1-3H3.
What are the key properties of 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione?
3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 253.33 g/mol, XLogP of 0.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-4-[3-isothiocyanatopropyl(methyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 75202265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).