2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine

C16H23NS2 — CID 122664753

IUPAC2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine
SMILESCS/C(C)=C\CC1=CC=CCC1NC1=CCC(C)S1
InChIInChI=1S/C16H23NS2/c1-12(18-3)8-10-14-6-4-5-7-15(14)17-16-11-9-13(2)19-16/h4-6,8,11,13,15,17H,7,9-10H2,1-3H3/b12-8-
InChIKeyVCCIZEKAXQLXDQ-WQLSENKSSA-N
MW293.50 g/mol
LogP4.85
Rot. Bonds5

About 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine

2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine (PubChem CID 122664753) has the molecular formula C16H23NS2 and a molecular weight of 293.50 g/mol. Its IUPAC name is 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine
PubChem CID122664753
Molecular FormulaC16H23NS2
Molecular Weight293.50 g/mol
Exact Mass293.13
IUPAC Name2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine
SMILESCS/C(C)=C\CC1=CC=CCC1NC1=CCC(C)S1
InChIInChI=1S/C16H23NS2/c1-12(18-3)8-10-14-6-4-5-7-15(14)17-16-11-9-13(2)19-16/h4-6,8,11,13,15,17H,7,9-10H2,1-3H3/b12-8-
InChIKeyVCCIZEKAXQLXDQ-WQLSENKSSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine?
The IUPAC name of 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine (CID 122664753) is 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine.
What is the SMILES notation for 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine?
The canonical SMILES for 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine is CS/C(C)=C\CC1=CC=CCC1NC1=CCC(C)S1.
What is the InChIKey of 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine?
The InChIKey is VCCIZEKAXQLXDQ-WQLSENKSSA-N. The full InChI is InChI=1S/C16H23NS2/c1-12(18-3)8-10-14-6-4-5-7-15(14)17-16-11-9-13(2)19-16/h4-6,8,11,13,15,17H,7,9-10H2,1-3H3/b12-8-.
What are the key properties of 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine?
2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine has a molecular weight of 293.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[(Z)-3-methylsulfanylbut-2-enyl]cyclohexa-2,4-dien-1-yl]-2,3-dihydrothiophen-5-amine is sourced from PubChem (CID 122664753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).