3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione

C8H10N2S — CID 135056276

IUPAC3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione
SMILES[H]/N=C1\C=CC(N(C)C)=CC1=S
InChIInChI=1S/C8H10N2S/c1-10(2)6-3-4-7(9)8(11)5-6/h3-5,9H,1-2H3/b9-7+
InChIKeyKPRBNQCCZWDOHT-VQHVLOKHSA-N
MW166.25 g/mol
LogP1.39
Rot. Bonds1

About 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione

3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione (PubChem CID 135056276) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione
PubChem CID135056276
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione
SMILES[H]/N=C1\C=CC(N(C)C)=CC1=S
InChIInChI=1S/C8H10N2S/c1-10(2)6-3-4-7(9)8(11)5-6/h3-5,9H,1-2H3/b9-7+
InChIKeyKPRBNQCCZWDOHT-VQHVLOKHSA-N
XLogP1.39
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione?
The IUPAC name of 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione (CID 135056276) is 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione?
The canonical SMILES for 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione is [H]/N=C1\C=CC(N(C)C)=CC1=S.
What is the InChIKey of 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione?
The InChIKey is KPRBNQCCZWDOHT-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H10N2S/c1-10(2)6-3-4-7(9)8(11)5-6/h3-5,9H,1-2H3/b9-7+.
What are the key properties of 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione?
3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione has a molecular weight of 166.25 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 135056276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).