(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol

C7H8N2S — CID 89316288

IUPAC(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol
SMILES[H]/N=C1\C=CC(CS)=C\C1=N/[H]
InChIInChI=1S/C7H8N2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+
InChIKeyBBCIZOQKKKBKGV-CDJQDVQCSA-N
MW152.22 g/mol
LogP1.45
Rot. Bonds1

About (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol

(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol (PubChem CID 89316288) has the molecular formula C7H8N2S and a molecular weight of 152.22 g/mol. Its IUPAC name is (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol
PubChem CID89316288
Molecular FormulaC7H8N2S
Molecular Weight152.22 g/mol
Exact Mass152.04
IUPAC Name(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol
SMILES[H]/N=C1\C=CC(CS)=C\C1=N/[H]
InChIInChI=1S/C7H8N2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+
InChIKeyBBCIZOQKKKBKGV-CDJQDVQCSA-N
XLogP1.45
TPSA47.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.22
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'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 (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol?
The IUPAC name of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol (CID 89316288) is (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol.
What is the SMILES notation for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol?
The canonical SMILES for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol is [H]/N=C1\C=CC(CS)=C\C1=N/[H].
What is the InChIKey of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol?
The InChIKey is BBCIZOQKKKBKGV-CDJQDVQCSA-N. The full InChI is InChI=1S/C7H8N2S/c8-6-2-1-5(4-10)3-7(6)9/h1-3,8-10H,4H2/b8-6+,9-7+.
What are the key properties of (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol?
(3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol has a molecular weight of 152.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diiminocyclohexa-1,5-dien-1-yl)methanethiol is sourced from PubChem (CID 89316288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).