CID 139244233

C21H17NS — CID 139244233

IUPAC—
SMILESCN1[C]C(=S(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NS/c1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyZNTCHZBUCJPFJW-UHFFFAOYSA-N
MW315.44 g/mol
LogP5.08
Rot. Bonds2

About CID 139244233

CID 139244233 (PubChem CID 139244233) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol.

Molecular Properties

Compound NameCID 139244233
PubChem CID139244233
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name—
SMILESCN1[C]C(=S(c2ccccc2)c2ccccc2)c2ccccc21
InChIInChI=1S/C21H17NS/c1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3
InChIKeyZNTCHZBUCJPFJW-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-Dihydro-indol-1-yl)-2-p-tolylsulfanyl-ethanone
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1-(2,3-Dihydroindol-1-yl)-2-(phenylthio)ethanone
CID 736577
N,p-Bis(phenylthiomethyl)-N-methylaniline
CID 51952
1-(2-Methyl-2,3-dihydroindol-1-yl)-2-phenylsulfanylethanone
CID 3435469
2-ethyl-N-[[5-[(2-ethylanilino)methyl]thiophen-2-yl]methyl]aniline
CID 155525206
1-benzyl-3,3-dimethyl-1,3-dihydro-2H-indole-2-thione
CID 848846
2(3H)-Benzothiazolethione, 3-(phenylmethyl)-
CID 677533
3-Difluoromethyl-2-diphenylmethylidene-2,3-di-hydrobenzothiazole
CID 12138143
2-[2-(N,N-Dimethylamino)phenyl]-3,3,4,4,5,5-hexafluoro-1-(2-methyl-5-phenyl-3-thienyl)cyclopent-1-ene
CID 139073894
1-(4,5,6,7-Tetrahydro-1-benzothiophen-3-ylmethyl)-2,3-dihydroindole
CID 6624867
1,3-Dimethyl-3-phenylsulfanyl-2,1-benzothiazole 2,2-dioxide
CID 12176811
1-benzyl-3-methyl-3H-indole-2-thione
CID 13508369

Frequently Asked Questions

What is the IUPAC name of CID 139244233?
The IUPAC name of CID 139244233 (CID 139244233) is not available.
What is the SMILES notation for CID 139244233?
The canonical SMILES for CID 139244233 is CN1[C]C(=S(c2ccccc2)c2ccccc2)c2ccccc21.
What is the InChIKey of CID 139244233?
The InChIKey is ZNTCHZBUCJPFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-22-16-21(19-14-8-9-15-20(19)22)23(17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3.
What are the key properties of CID 139244233?
CID 139244233 has a molecular weight of 315.44 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139244233 is sourced from PubChem (CID 139244233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).