2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium

C13H28N3S+ — CID 2350192

IUPAC2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=S)NC1CCCCC1
InChIInChI=1S/C13H27N3S/c1-3-16(4-2)11-10-14-13(17)15-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H2,14,15,17)/p+1
InChIKeyVVENCTDZUWPTMX-UHFFFAOYSA-O
MW258.45 g/mol
LogP0.71
Rot. Bonds6

About 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium

2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium (PubChem CID 2350192) has the molecular formula C13H28N3S+ and a molecular weight of 258.45 g/mol. Its IUPAC name is 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium.

Molecular Properties

Compound Name2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium
PubChem CID2350192
Molecular FormulaC13H28N3S+
Molecular Weight258.45 g/mol
Exact Mass258.20
IUPAC Name2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium
SMILESCC[NH+](CC)CCNC(=S)NC1CCCCC1
InChIInChI=1S/C13H27N3S/c1-3-16(4-2)11-10-14-13(17)15-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H2,14,15,17)/p+1
InChIKeyVVENCTDZUWPTMX-UHFFFAOYSA-O
XLogP0.71
TPSA28.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-cyclooctyl-3-propylthiourea
CID 19650537
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
1-cyclohexyl-3-(2-methylbutan-2-yl)thiourea
CID 19652807
1-cyclopentyl-3-(2-methylsulfinylethyl)thiourea
CID 116510153
N-cyclohexylcarbamate;diethyl(2-hydroxyethyl)azanium;chloride
CID 3028070
1-cyclopentyl-3-(2,3-dimethylbutyl)thiourea
CID 116508951
1-cyclopropyl-3-pentylthiourea
CID 19650722
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
1-cyclohexyl-3-(2-methylpentan-2-yl)thiourea
CID 116510121

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium?
The IUPAC name of 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium (CID 2350192) is 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium.
What is the SMILES notation for 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium?
The canonical SMILES for 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium is CC[NH+](CC)CCNC(=S)NC1CCCCC1.
What is the InChIKey of 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium?
The InChIKey is VVENCTDZUWPTMX-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H27N3S/c1-3-16(4-2)11-10-14-13(17)15-12-8-6-5-7-9-12/h12H,3-11H2,1-2H3,(H2,14,15,17)/p+1.
What are the key properties of 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium?
2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium has a molecular weight of 258.45 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium is sourced from PubChem (CID 2350192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).