4-methyliminocyclohexa-1,5-diene-1-thiol

C7H9NS — CID 163727993

IUPAC4-methyliminocyclohexa-1,5-diene-1-thiol
SMILESC/N=C1/C=CC(S)=CC1
InChIInChI=1S/C7H9NS/c1-8-6-2-4-7(9)5-3-6/h2,4-5,9H,3H2,1H3/b8-6-
InChIKeyKXFSXZQZDKJFCY-VURMDHGXSA-N
MW139.22 g/mol
LogP1.83
Rot. Bonds

About 4-methyliminocyclohexa-1,5-diene-1-thiol

4-methyliminocyclohexa-1,5-diene-1-thiol (PubChem CID 163727993) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 4-methyliminocyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Name4-methyliminocyclohexa-1,5-diene-1-thiol
PubChem CID163727993
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name4-methyliminocyclohexa-1,5-diene-1-thiol
SMILESC/N=C1/C=CC(S)=CC1
InChIInChI=1S/C7H9NS/c1-8-6-2-4-7(9)5-3-6/h2,4-5,9H,3H2,1H3/b8-6-
InChIKeyKXFSXZQZDKJFCY-VURMDHGXSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-Methylindolethiol
CID 129741743
N-methylcyclohexa-2,4-dien-1-imine
CID 14398595
1-N,2-N-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 18724211
N-ethylcyclohexa-2,4-dien-1-imine
CID 70596285
(4Z,6Z)-N-methylocta-4,6-dien-3-imine
CID 117937836
(4Z)-N-methylocta-4,6-dien-3-imine
CID 123244846
(4Z)-N-methylhepta-4,6-dien-3-imine
CID 123648540
Cyclohexa-2,4-dien-1-ylidene(methylidene)azanium
CID 123939161
(4Z)-3-methyliminohepta-4,6-diene-1-thiol
CID 138599228
2-Methylbenzimidazole-2-thiol
CID 139754116
(3Z)-2-methyliminohexa-3,5-diene-1-thiol
CID 143108378
1-N-methyl-2-N-methylsulfanylcyclohexa-3,5-diene-1,2-diimine
CID 143347562

Frequently Asked Questions

What is the IUPAC name of 4-methyliminocyclohexa-1,5-diene-1-thiol?
The IUPAC name of 4-methyliminocyclohexa-1,5-diene-1-thiol (CID 163727993) is 4-methyliminocyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for 4-methyliminocyclohexa-1,5-diene-1-thiol?
The canonical SMILES for 4-methyliminocyclohexa-1,5-diene-1-thiol is C/N=C1/C=CC(S)=CC1.
What is the InChIKey of 4-methyliminocyclohexa-1,5-diene-1-thiol?
The InChIKey is KXFSXZQZDKJFCY-VURMDHGXSA-N. The full InChI is InChI=1S/C7H9NS/c1-8-6-2-4-7(9)5-3-6/h2,4-5,9H,3H2,1H3/b8-6-.
What are the key properties of 4-methyliminocyclohexa-1,5-diene-1-thiol?
4-methyliminocyclohexa-1,5-diene-1-thiol has a molecular weight of 139.22 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminocyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 163727993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).