6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione

C8H9NO2S — CID 101233754

IUPAC6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione
SMILES[H]/N=C1\C=C(OC)C(OC)=CC1=S
InChIInChI=1S/C8H9NO2S/c1-10-6-3-5(9)8(12)4-7(6)11-2/h3-4,9H,1-2H3/b9-5+
InChIKeyZXLUCNMDDGWKEE-WEVVVXLNSA-N
MW183.23 g/mol
LogP1.45
Rot. Bonds2

About 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione

6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione (PubChem CID 101233754) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione
PubChem CID101233754
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione
SMILES[H]/N=C1\C=C(OC)C(OC)=CC1=S
InChIInChI=1S/C8H9NO2S/c1-10-6-3-5(9)8(12)4-7(6)11-2/h3-4,9H,1-2H3/b9-5+
InChIKeyZXLUCNMDDGWKEE-WEVVVXLNSA-N
XLogP1.45
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

(4E)-4-(4-imino-3-methoxycyclohexa-2,5-dien-1-ylidene)-2-methoxycyclohexa-2,5-dien-1-imine
CID 11665908
3-(dimethylamino)-6-iminocyclohexa-2,4-diene-1-thione
CID 135056276
2-methoxy-3,5-dimethylcyclohexa-2,5-diene-1,4-diimine
CID 23467541
N-(4-imino-6-methoxy-3-methylidenecyclohexa-1,5-dien-1-yl)pyrimidine-5-carboxamide
CID 155449530
2-methoxycyclohexa-2,4-dien-1-imine
CID 68995450
(6E)-3-methoxy-4-methyl-6-[1-(1-methyl-3-phenylpyrazol-4-yl)ethylidene]cyclohexa-2,4-dien-1-imine
CID 169231689
2,6-dimethoxycyclohexa-2,5-diene-1,4-diimine
CID 54361792
5-methoxy-1-methylpyridin-2-imine
CID 166787051
2-(6-imino-2,4-dimethylpyrimidin-1-yl)-1-(4-methoxyphenyl)ethanone;hydrobromide
CID 17369955
4,5-dimethylcyclohexa-3,5-diene-1,2-diimine;ethane;methanamine
CID 143629749
5,8-dihydroxy-4-imino-3-methoxynaphthalen-1-one
CID 135678056
5-(2-methoxyphenyl)-1-methylpyrrole-2,3-diimine
CID 166105355

Frequently Asked Questions

What is the IUPAC name of 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione (CID 101233754) is 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione is [H]/N=C1\C=C(OC)C(OC)=CC1=S.
What is the InChIKey of 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione?
The InChIKey is ZXLUCNMDDGWKEE-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H9NO2S/c1-10-6-3-5(9)8(12)4-7(6)11-2/h3-4,9H,1-2H3/b9-5+.
What are the key properties of 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione?
6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione has a molecular weight of 183.23 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-imino-3,4-dimethoxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 101233754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).