4-anilino-3-benzylchromene-2-thione

C22H17NOS — CID 161064373

IUPAC4-anilino-3-benzylchromene-2-thione
SMILESS=c1oc2ccccc2c(Nc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C22H17NOS/c25-22-19(15-16-9-3-1-4-10-16)21(23-17-11-5-2-6-12-17)18-13-7-8-14-20(18)24-22/h1-14,23H,15H2
InChIKeyUDUXBOIWNXOBPO-UHFFFAOYSA-N
MW343.45 g/mol
LogP6.50
Rot. Bonds4

About 4-anilino-3-benzylchromene-2-thione

4-anilino-3-benzylchromene-2-thione (PubChem CID 161064373) has the molecular formula C22H17NOS and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-anilino-3-benzylchromene-2-thione.

Molecular Properties

Compound Name4-anilino-3-benzylchromene-2-thione
PubChem CID161064373
Molecular FormulaC22H17NOS
Molecular Weight343.45 g/mol
Exact Mass343.10
IUPAC Name4-anilino-3-benzylchromene-2-thione
SMILESS=c1oc2ccccc2c(Nc2ccccc2)c1Cc1ccccc1
InChIInChI=1S/C22H17NOS/c25-22-19(15-16-9-3-1-4-10-16)21(23-17-11-5-2-6-12-17)18-13-7-8-14-20(18)24-22/h1-14,23H,15H2
InChIKeyUDUXBOIWNXOBPO-UHFFFAOYSA-N
XLogP6.50
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.45
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-3-benzylchromene-2-thione?
The IUPAC name of 4-anilino-3-benzylchromene-2-thione (CID 161064373) is 4-anilino-3-benzylchromene-2-thione.
What is the SMILES notation for 4-anilino-3-benzylchromene-2-thione?
The canonical SMILES for 4-anilino-3-benzylchromene-2-thione is S=c1oc2ccccc2c(Nc2ccccc2)c1Cc1ccccc1.
What is the InChIKey of 4-anilino-3-benzylchromene-2-thione?
The InChIKey is UDUXBOIWNXOBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NOS/c25-22-19(15-16-9-3-1-4-10-16)21(23-17-11-5-2-6-12-17)18-13-7-8-14-20(18)24-22/h1-14,23H,15H2.
What are the key properties of 4-anilino-3-benzylchromene-2-thione?
4-anilino-3-benzylchromene-2-thione has a molecular weight of 343.45 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-3-benzylchromene-2-thione is sourced from PubChem (CID 161064373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).