2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine

C11H21N3S — CID 67599590

IUPAC2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
SMILESC=C(N)SC1=C(N)CCC(NCCC)C1
InChIInChI=1S/C11H21N3S/c1-3-6-14-9-4-5-10(13)11(7-9)15-8(2)12/h9,14H,2-7,12-13H2,1H3
InChIKeyBBGZVDOSBPFFCZ-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.87
Rot. Bonds5

About 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine

2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine (PubChem CID 67599590) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine.

Molecular Properties

Compound Name2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
PubChem CID67599590
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine
SMILESC=C(N)SC1=C(N)CCC(NCCC)C1
InChIInChI=1S/C11H21N3S/c1-3-6-14-9-4-5-10(13)11(7-9)15-8(2)12/h9,14H,2-7,12-13H2,1H3
InChIKeyBBGZVDOSBPFFCZ-UHFFFAOYSA-N
XLogP1.87
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine?
The IUPAC name of 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine (CID 67599590) is 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine.
What is the SMILES notation for 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine?
The canonical SMILES for 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine is C=C(N)SC1=C(N)CCC(NCCC)C1.
What is the InChIKey of 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine?
The InChIKey is BBGZVDOSBPFFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-3-6-14-9-4-5-10(13)11(7-9)15-8(2)12/h9,14H,2-7,12-13H2,1H3.
What are the key properties of 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine?
2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine has a molecular weight of 227.38 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethenylsulfanyl)-4-N-propylcyclohexene-1,4-diamine is sourced from PubChem (CID 67599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).