4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol

C19H20N2S — CID 142921142

IUPAC4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol
SMILESCC1(Nc2ccc(Nc3ccc(S)cc3)cc2)C=CC=CC1
InChIInChI=1S/C19H20N2S/c1-19(13-3-2-4-14-19)21-17-7-5-15(6-8-17)20-16-9-11-18(22)12-10-16/h2-13,20-22H,14H2,1H3
InChIKeyLQIFYVQPTKLMBS-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.41
Rot. Bonds4

About 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol

4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol (PubChem CID 142921142) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol.

Molecular Properties

Compound Name4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol
PubChem CID142921142
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol
SMILESCC1(Nc2ccc(Nc3ccc(S)cc3)cc2)C=CC=CC1
InChIInChI=1S/C19H20N2S/c1-19(13-3-2-4-14-19)21-17-7-5-15(6-8-17)20-16-9-11-18(22)12-10-16/h2-13,20-22H,14H2,1H3
InChIKeyLQIFYVQPTKLMBS-UHFFFAOYSA-N
XLogP5.41
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol?
The IUPAC name of 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol (CID 142921142) is 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol.
What is the SMILES notation for 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol?
The canonical SMILES for 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol is CC1(Nc2ccc(Nc3ccc(S)cc3)cc2)C=CC=CC1.
What is the InChIKey of 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol?
The InChIKey is LQIFYVQPTKLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-19(13-3-2-4-14-19)21-17-7-5-15(6-8-17)20-16-9-11-18(22)12-10-16/h2-13,20-22H,14H2,1H3.
What are the key properties of 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol?
4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol has a molecular weight of 308.45 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-methylcyclohexa-2,4-dien-1-yl)amino]anilino]benzenethiol is sourced from PubChem (CID 142921142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).