4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione

C12H12N2OS2 — CID 118671624

IUPAC4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione
SMILESCCCn1c(-c2cccc(N=O)c2)csc1=S
InChIInChI=1S/C12H12N2OS2/c1-2-6-14-11(8-17-12(14)16)9-4-3-5-10(7-9)13-15/h3-5,7-8H,2,6H2,1H3
InChIKeyFCXBMIXQTBQTFR-UHFFFAOYSA-N
MW264.38 g/mol
LogP4.75
Rot. Bonds4

About 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione

4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione (PubChem CID 118671624) has the molecular formula C12H12N2OS2 and a molecular weight of 264.38 g/mol. Its IUPAC name is 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione
PubChem CID118671624
Molecular FormulaC12H12N2OS2
Molecular Weight264.38 g/mol
Exact Mass264.04
IUPAC Name4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione
SMILESCCCn1c(-c2cccc(N=O)c2)csc1=S
InChIInChI=1S/C12H12N2OS2/c1-2-6-14-11(8-17-12(14)16)9-4-3-5-10(7-9)13-15/h3-5,7-8H,2,6H2,1H3
InChIKeyFCXBMIXQTBQTFR-UHFFFAOYSA-N
XLogP4.75
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.38
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione?
The IUPAC name of 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione (CID 118671624) is 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione.
What is the SMILES notation for 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione?
The canonical SMILES for 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione is CCCn1c(-c2cccc(N=O)c2)csc1=S.
What is the InChIKey of 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione?
The InChIKey is FCXBMIXQTBQTFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS2/c1-2-6-14-11(8-17-12(14)16)9-4-3-5-10(7-9)13-15/h3-5,7-8H,2,6H2,1H3.
What are the key properties of 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione?
4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione has a molecular weight of 264.38 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrosophenyl)-3-propyl-1,3-thiazole-2-thione is sourced from PubChem (CID 118671624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).