6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol

C20H25NS — CID 89394779

IUPAC6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1(C2=C(N)CCC(C3(C)C=CC=CC3S)=C2)C=CC=CC1
InChIInChI=1S/C20H25NS/c1-19(11-5-3-6-12-19)16-14-15(9-10-17(16)21)20(2)13-7-4-8-18(20)22/h3-8,11,13-14,18,22H,9-10,12,21H2,1-2H3
InChIKeyUTOGDQBWXYYEIZ-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.87
Rot. Bonds2

About 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol

6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol (PubChem CID 89394779) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol
PubChem CID89394779
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol
SMILESCC1(C2=C(N)CCC(C3(C)C=CC=CC3S)=C2)C=CC=CC1
InChIInChI=1S/C20H25NS/c1-19(11-5-3-6-12-19)16-14-15(9-10-17(16)21)20(2)13-7-4-8-18(20)22/h3-8,11,13-14,18,22H,9-10,12,21H2,1-2H3
InChIKeyUTOGDQBWXYYEIZ-UHFFFAOYSA-N
XLogP4.87
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol (CID 89394779) is 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol is CC1(C2=C(N)CCC(C3(C)C=CC=CC3S)=C2)C=CC=CC1.
What is the InChIKey of 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol?
The InChIKey is UTOGDQBWXYYEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-19(11-5-3-6-12-19)16-14-15(9-10-17(16)21)20(2)13-7-4-8-18(20)22/h3-8,11,13-14,18,22H,9-10,12,21H2,1-2H3.
What are the key properties of 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol?
6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol has a molecular weight of 311.49 g/mol, XLogP of 4.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-yl]-6-methylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89394779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).