2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

C12H13N3OS2 — CID 113385759

IUPAC2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESCSc1cccc(NCc2ccon2)c1C(N)=S
InChIInChI=1S/C12H13N3OS2/c1-18-10-4-2-3-9(11(10)12(13)17)14-7-8-5-6-16-15-8/h2-6,14H,7H2,1H3,(H2,13,17)
InChIKeyCOZZEYOCXRREEY-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.64
Rot. Bonds5

About 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide

2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (PubChem CID 113385759) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
PubChem CID113385759
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC Name2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
SMILESCSc1cccc(NCc2ccon2)c1C(N)=S
InChIInChI=1S/C12H13N3OS2/c1-18-10-4-2-3-9(11(10)12(13)17)14-7-8-5-6-16-15-8/h2-6,14H,7H2,1H3,(H2,13,17)
InChIKeyCOZZEYOCXRREEY-UHFFFAOYSA-N
XLogP2.64
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.64
H-Bond Donors ≤ 52
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 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide (CID 113385759) is 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is CSc1cccc(NCc2ccon2)c1C(N)=S.
What is the InChIKey of 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
The InChIKey is COZZEYOCXRREEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-18-10-4-2-3-9(11(10)12(13)17)14-7-8-5-6-16-15-8/h2-6,14H,7H2,1H3,(H2,13,17).
What are the key properties of 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide?
2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide has a molecular weight of 279.39 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 113385759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).