N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine

C8H13NS — CID 155627890

IUPACN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CC(SC)CC=C1
InChIInChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3
InChIKeyOBBBVIWJEJRPFU-UHFFFAOYSA-N
MW155.27 g/mol
LogP1.78
Rot. Bonds2

About N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine

N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine (PubChem CID 155627890) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
PubChem CID155627890
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCNC1=CC(SC)CC=C1
InChIInChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3
InChIKeyOBBBVIWJEJRPFU-UHFFFAOYSA-N
XLogP1.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22156945
2-(Pentylsulfanylmethyl)-1,2-dihydropyridine
CID 67904226
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CID 70273602
2-Ethylsulfanylcyclohexa-1,5-dien-1-amine
CID 89418179
2-Propan-2-ylsulfanylcyclohexa-1,5-dien-1-amine
CID 89423582
(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine
CID 118891671
2-Methyl-2,3,6,7-tetrahydro-1,3-benzothiazole
CID 121486631
2,5,5a,9a-Tetrahydro-1,5-benzothiazepine
CID 123707084
4-ethyl-2-[(E)-1-ethylsulfanylprop-1-enyl]-N-methylcyclohepta-1,3,6-trien-1-amine
CID 134334273
(2E,4Z)-N-methyl-6-(methylsulfanylmethyl)hepta-2,4,6-trien-3-amine
CID 134516437
3-Methylsulfanylcyclohexa-1,5-dien-1-amine
CID 141914628
3-methyl-2-propyl-4H-1,4-thiazine
CID 142434108

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine (CID 155627890) is N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine is CNC1=CC(SC)CC=C1.
What is the InChIKey of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
The InChIKey is OBBBVIWJEJRPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-9-7-4-3-5-8(6-7)10-2/h3-4,6,8-9H,5H2,1-2H3.
What are the key properties of N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine?
N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine has a molecular weight of 155.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfanylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 155627890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).