6-imino-3-methylcyclohexa-1,3-diene-1-thiol

C7H9NS — CID 89268393

IUPAC6-imino-3-methylcyclohexa-1,3-diene-1-thiol
SMILES[H]/N=C1\CC=C(C)C=C1S
InChIInChI=1S/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2,4,8-9H,3H2,1H3/b8-6+
InChIKeyDWOOUVDBRDWSPL-SOFGYWHQSA-N
MW139.22 g/mol
LogP2.17
Rot. Bonds

About 6-imino-3-methylcyclohexa-1,3-diene-1-thiol

6-imino-3-methylcyclohexa-1,3-diene-1-thiol (PubChem CID 89268393) has the molecular formula C7H9NS and a molecular weight of 139.22 g/mol. Its IUPAC name is 6-imino-3-methylcyclohexa-1,3-diene-1-thiol.

Molecular Properties

Compound Name6-imino-3-methylcyclohexa-1,3-diene-1-thiol
PubChem CID89268393
Molecular FormulaC7H9NS
Molecular Weight139.22 g/mol
Exact Mass139.05
IUPAC Name6-imino-3-methylcyclohexa-1,3-diene-1-thiol
SMILES[H]/N=C1\CC=C(C)C=C1S
InChIInChI=1S/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2,4,8-9H,3H2,1H3/b8-6+
InChIKeyDWOOUVDBRDWSPL-SOFGYWHQSA-N
XLogP2.17
TPSA23.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.22
LogP ≤ 52.17
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-imino-3-methylcyclohexa-1,3-diene-1-thiol?
The IUPAC name of 6-imino-3-methylcyclohexa-1,3-diene-1-thiol (CID 89268393) is 6-imino-3-methylcyclohexa-1,3-diene-1-thiol.
What is the SMILES notation for 6-imino-3-methylcyclohexa-1,3-diene-1-thiol?
The canonical SMILES for 6-imino-3-methylcyclohexa-1,3-diene-1-thiol is [H]/N=C1\CC=C(C)C=C1S.
What is the InChIKey of 6-imino-3-methylcyclohexa-1,3-diene-1-thiol?
The InChIKey is DWOOUVDBRDWSPL-SOFGYWHQSA-N. The full InChI is InChI=1S/C7H9NS/c1-5-2-3-6(8)7(9)4-5/h2,4,8-9H,3H2,1H3/b8-6+.
What are the key properties of 6-imino-3-methylcyclohexa-1,3-diene-1-thiol?
6-imino-3-methylcyclohexa-1,3-diene-1-thiol has a molecular weight of 139.22 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3-methylcyclohexa-1,3-diene-1-thiol is sourced from PubChem (CID 89268393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).