2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium

C13H26N3S+ — CID 8617783

IUPAC2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C13H25N3S/c1-16(2)11-10-15-13(17)14-9-8-12-6-4-3-5-7-12/h6H,3-5,7-11H2,1-2H3,(H2,14,15,17)/p+1
InChIKeyJDTBIKZSPUFABX-UHFFFAOYSA-O
MW256.44 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium

2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium (PubChem CID 8617783) has the molecular formula C13H26N3S+ and a molecular weight of 256.44 g/mol. Its IUPAC name is 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium
PubChem CID8617783
Molecular FormulaC13H26N3S+
Molecular Weight256.44 g/mol
Exact Mass256.18
IUPAC Name2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium
SMILESC[NH+](C)CCNC(=S)NCCC1=CCCCC1
InChIInChI=1S/C13H25N3S/c1-16(2)11-10-15-13(17)14-9-8-12-6-4-3-5-7-12/h6H,3-5,7-11H2,1-2H3,(H2,14,15,17)/p+1
InChIKeyJDTBIKZSPUFABX-UHFFFAOYSA-O
XLogP0.49
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium?
The IUPAC name of 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium (CID 8617783) is 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium?
The canonical SMILES for 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium is C[NH+](C)CCNC(=S)NCCC1=CCCCC1.
What is the InChIKey of 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium?
The InChIKey is JDTBIKZSPUFABX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H25N3S/c1-16(2)11-10-15-13(17)14-9-8-12-6-4-3-5-7-12/h6H,3-5,7-11H2,1-2H3,(H2,14,15,17)/p+1.
What are the key properties of 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium?
2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium has a molecular weight of 256.44 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]ethyl-dimethylazanium is sourced from PubChem (CID 8617783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).