CID 123801597

C19H15NS — CID 123801597

IUPAC—
SMILES[CH2-][n+]1ccc2ccccc2c1-c1sc2ccccc2c1C
InChIInChI=1S/C19H15NS/c1-13-15-8-5-6-10-17(15)21-19(13)18-16-9-4-3-7-14(16)11-12-20(18)2/h3-12H,2H2,1H3
InChIKeyBWQBGAUMMRDYED-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.96
Rot. Bonds1

About CID 123801597

CID 123801597 (PubChem CID 123801597) has the molecular formula C19H15NS and a molecular weight of 289.40 g/mol.

Molecular Properties

Compound NameCID 123801597
PubChem CID123801597
Molecular FormulaC19H15NS
Molecular Weight289.40 g/mol
Exact Mass289.09
IUPAC Name—
SMILES[CH2-][n+]1ccc2ccccc2c1-c1sc2ccccc2c1C
InChIInChI=1S/C19H15NS/c1-13-15-8-5-6-10-17(15)21-19(13)18-16-9-4-3-7-14(16)11-12-20(18)2/h3-12H,2H2,1H3
InChIKeyBWQBGAUMMRDYED-UHFFFAOYSA-N
XLogP4.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 123801597?
The IUPAC name of CID 123801597 (CID 123801597) is not available.
What is the SMILES notation for CID 123801597?
The canonical SMILES for CID 123801597 is [CH2-][n+]1ccc2ccccc2c1-c1sc2ccccc2c1C.
What is the InChIKey of CID 123801597?
The InChIKey is BWQBGAUMMRDYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NS/c1-13-15-8-5-6-10-17(15)21-19(13)18-16-9-4-3-7-14(16)11-12-20(18)2/h3-12H,2H2,1H3.
What are the key properties of CID 123801597?
CID 123801597 has a molecular weight of 289.40 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123801597 is sourced from PubChem (CID 123801597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).