CID 157241196

C16H15ArN3O2S3 — CID 157241196

IUPAC—
SMILESCSSc1nc2ccccc2o1.Cc1nc2ccccc2o1.N=S.[Ar]
InChIInChI=1S/C8H7NOS2.C8H7NO.Ar.HNS/c1-11-12-8-9-6-4-2-3-5-7(6)10-8;1-6-9-7-4-2-3-5-8(7)10-6;;1-2/h2-5H,1H3;2-5H,1H3;;1H
InChIKeyAVFSHPNBVIJBJC-UHFFFAOYSA-N
MW417.46 g/mol
LogP5.63
Rot. Bonds2

About CID 157241196

CID 157241196 (PubChem CID 157241196) has the molecular formula C16H15ArN3O2S3 and a molecular weight of 417.46 g/mol.

Molecular Properties

Compound NameCID 157241196
PubChem CID157241196
Molecular FormulaC16H15ArN3O2S3
Molecular Weight417.46 g/mol
Exact Mass417.00
IUPAC Name—
SMILESCSSc1nc2ccccc2o1.Cc1nc2ccccc2o1.N=S.[Ar]
InChIInChI=1S/C8H7NOS2.C8H7NO.Ar.HNS/c1-11-12-8-9-6-4-2-3-5-7(6)10-8;1-6-9-7-4-2-3-5-8(7)10-6;;1-2/h2-5H,1H3;2-5H,1H3;;1H
InChIKeyAVFSHPNBVIJBJC-UHFFFAOYSA-N
XLogP5.63
TPSA75.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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3-(1,3-benzoxazol-2-ylsulfanyl)butan-2-ol
CID 79033827
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2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
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4-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-1H-imidazol-5-amine
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Frequently Asked Questions

What is the IUPAC name of CID 157241196?
The IUPAC name of CID 157241196 (CID 157241196) is not available.
What is the SMILES notation for CID 157241196?
The canonical SMILES for CID 157241196 is CSSc1nc2ccccc2o1.Cc1nc2ccccc2o1.N=S.[Ar].
What is the InChIKey of CID 157241196?
The InChIKey is AVFSHPNBVIJBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2.C8H7NO.Ar.HNS/c1-11-12-8-9-6-4-2-3-5-7(6)10-8;1-6-9-7-4-2-3-5-8(7)10-6;;1-2/h2-5H,1H3;2-5H,1H3;;1H.
What are the key properties of CID 157241196?
CID 157241196 has a molecular weight of 417.46 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157241196 is sourced from PubChem (CID 157241196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).