4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione

C8H11NS — CID 18366258

IUPAC4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC(N)=C(C)CC1=S
InChIInChI=1S/C8H11NS/c1-5-4-8(10)6(2)3-7(5)9/h3H,4,9H2,1-2H3
InChIKeyQXADRVQXJHOJBK-UHFFFAOYSA-N
MW153.25 g/mol
LogP1.94
Rot. Bonds

About 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione

4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione (PubChem CID 18366258) has the molecular formula C8H11NS and a molecular weight of 153.25 g/mol. Its IUPAC name is 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione
PubChem CID18366258
Molecular FormulaC8H11NS
Molecular Weight153.25 g/mol
Exact Mass153.06
IUPAC Name4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione
SMILESCC1=CC(N)=C(C)CC1=S
InChIInChI=1S/C8H11NS/c1-5-4-8(10)6(2)3-7(5)9/h3H,4,9H2,1-2H3
InChIKeyQXADRVQXJHOJBK-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione?
The IUPAC name of 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione (CID 18366258) is 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione?
The canonical SMILES for 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione is CC1=CC(N)=C(C)CC1=S.
What is the InChIKey of 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione?
The InChIKey is QXADRVQXJHOJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NS/c1-5-4-8(10)6(2)3-7(5)9/h3H,4,9H2,1-2H3.
What are the key properties of 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione?
4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione has a molecular weight of 153.25 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,5-dimethylcyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 18366258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).