3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine

C16H21NS — CID 129086611

IUPAC3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1CC=CC(N)=C1/C1=C/SC/C=C\C=C/C1C
InChIInChI=1S/C16H21NS/c1-12-7-4-3-5-10-18-11-14(12)16-13(2)8-6-9-15(16)17/h3-7,9,11-13H,8,10,17H2,1-2H3/b5-3-,7-4-,14-11+
InChIKeyHTGDAADTZPZSET-HAOFSTIRSA-N
MW259.42 g/mol
LogP4.17
Rot. Bonds1

About 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine

3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 129086611) has the molecular formula C16H21NS and a molecular weight of 259.42 g/mol. Its IUPAC name is 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine
PubChem CID129086611
Molecular FormulaC16H21NS
Molecular Weight259.42 g/mol
Exact Mass259.14
IUPAC Name3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1CC=CC(N)=C1/C1=C/SC/C=C\C=C/C1C
InChIInChI=1S/C16H21NS/c1-12-7-4-3-5-10-18-11-14(12)16-13(2)8-6-9-15(16)17/h3-7,9,11-13H,8,10,17H2,1-2H3/b5-3-,7-4-,14-11+
InChIKeyHTGDAADTZPZSET-HAOFSTIRSA-N
XLogP4.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine (CID 129086611) is 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine is CC1CC=CC(N)=C1/C1=C/SC/C=C\C=C/C1C.
What is the InChIKey of 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is HTGDAADTZPZSET-HAOFSTIRSA-N. The full InChI is InChI=1S/C16H21NS/c1-12-7-4-3-5-10-18-11-14(12)16-13(2)8-6-9-15(16)17/h3-7,9,11-13H,8,10,17H2,1-2H3/b5-3-,7-4-,14-11+.
What are the key properties of 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine?
3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 259.42 g/mol, XLogP of 4.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3Z,5Z,8E)-7-methyl-2,7-dihydrothionin-8-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 129086611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).