1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine

C19H25NS — CID 170389780

IUPAC1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine
SMILESC=C(NCC1=CC(C)=CC=CC1)C1=CC(CC)=C(SC)C1
InChIInChI=1S/C19H25NS/c1-5-17-11-18(12-19(17)21-4)15(3)20-13-16-9-7-6-8-14(2)10-16/h6-8,10-11,20H,3,5,9,12-13H2,1-2,4H3
InChIKeyOYIDCXNMBONVPR-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.28
Rot. Bonds6

About 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine

1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine (PubChem CID 170389780) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine.

Molecular Properties

Compound Name1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine
PubChem CID170389780
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine
SMILESC=C(NCC1=CC(C)=CC=CC1)C1=CC(CC)=C(SC)C1
InChIInChI=1S/C19H25NS/c1-5-17-11-18(12-19(17)21-4)15(3)20-13-16-9-7-6-8-14(2)10-16/h6-8,10-11,20H,3,5,9,12-13H2,1-2,4H3
InChIKeyOYIDCXNMBONVPR-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine?
The IUPAC name of 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine (CID 170389780) is 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine.
What is the SMILES notation for 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine?
The canonical SMILES for 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine is C=C(NCC1=CC(C)=CC=CC1)C1=CC(CC)=C(SC)C1.
What is the InChIKey of 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine?
The InChIKey is OYIDCXNMBONVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-5-17-11-18(12-19(17)21-4)15(3)20-13-16-9-7-6-8-14(2)10-16/h6-8,10-11,20H,3,5,9,12-13H2,1-2,4H3.
What are the key properties of 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine?
1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine has a molecular weight of 299.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-4-methylsulfanylcyclopenta-1,3-dien-1-yl)-N-[(3-methylcyclohepta-1,3,5-trien-1-yl)methyl]ethenamine is sourced from PubChem (CID 170389780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).