N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine

C11H17NS — CID 175610129

IUPACN,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=C(C)C=C(C)C(SC)C=C1
InChIInChI=1S/C11H17NS/c1-8-7-9(2)11(13-4)6-5-10(8)12-3/h5-7,11-12H,1-4H3
InChIKeyFOPXUEZPTBYDOG-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.73
Rot. Bonds2

About N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine

N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine (PubChem CID 175610129) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine
PubChem CID175610129
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC NameN,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine
SMILESCNC1=C(C)C=C(C)C(SC)C=C1
InChIInChI=1S/C11H17NS/c1-8-7-9(2)11(13-4)6-5-10(8)12-3/h5-7,11-12H,1-4H3
InChIKeyFOPXUEZPTBYDOG-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine (CID 175610129) is N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine is CNC1=C(C)C=C(C)C(SC)C=C1.
What is the InChIKey of N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is FOPXUEZPTBYDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-8-7-9(2)11(13-4)6-5-10(8)12-3/h5-7,11-12H,1-4H3.
What are the key properties of N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine?
N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 195.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,4-trimethyl-5-methylsulfanylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 175610129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).