2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione

C12H22N2S2 — CID 139376705

IUPAC2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCCN(CC)CCCNC1=C(C)C(S)C1=S
InChIInChI=1S/C12H22N2S2/c1-4-14(5-2)8-6-7-13-10-9(3)11(15)12(10)16/h11,13,15H,4-8H2,1-3H3
InChIKeyOJZHHGXAKJXVEX-UHFFFAOYSA-N
MW258.46 g/mol
LogP2.26
Rot. Bonds7

About 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione

2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione (PubChem CID 139376705) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione
PubChem CID139376705
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione
SMILESCCN(CC)CCCNC1=C(C)C(S)C1=S
InChIInChI=1S/C12H22N2S2/c1-4-14(5-2)8-6-7-13-10-9(3)11(15)12(10)16/h11,13,15H,4-8H2,1-3H3
InChIKeyOJZHHGXAKJXVEX-UHFFFAOYSA-N
XLogP2.26
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-4-[3-(methylamino)propylamino]cyclobut-3-ene-1,2-dithione
CID 139376699
3-[4-Aminobutyl(methyl)amino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376700
3-Ethyl-4-[4-[methyl(propyl)amino]butylamino]cyclobut-3-ene-1,2-dithione
CID 139376701
3-[2-(Dimethylamino)ethylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376702
3-(3-Aminopropylamino)-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
CID 139376703
3-Methyl-4-[methyl-[2-(methylamino)ethyl]amino]cyclobut-3-ene-1,2-dithione
CID 139376704
3-[3-(Dipropylamino)propylamino]-2-methyl-4-sulfanylcyclobut-2-ene-1-thione
CID 139376708
3-Methyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dithione
CID 139376710
3-[3-(Dimethylamino)propylamino]-4-ethylcyclobut-3-ene-1,2-dithione
CID 139376711
3-[3-[Ethyl(propyl)amino]propylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376712
3-[4-[Ethyl(propyl)amino]butylamino]-4-methylcyclobut-3-ene-1,2-dithione
CID 139376714
3-Ethyl-4-[4-(methylamino)butylamino]cyclobut-3-ene-1,2-dithione
CID 139376715

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The IUPAC name of 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione (CID 139376705) is 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione is CCN(CC)CCCNC1=C(C)C(S)C1=S.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione?
The InChIKey is OJZHHGXAKJXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-4-14(5-2)8-6-7-13-10-9(3)11(15)12(10)16/h11,13,15H,4-8H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione?
2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione has a molecular weight of 258.46 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-3-methyl-4-sulfanylcyclobut-2-ene-1-thione is sourced from PubChem (CID 139376705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).