4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide

C14H10N2OS2 — CID 81434392

IUPAC4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C14H10N2OS2/c15-13(18)9-5-7-10(8-6-9)16-14(17)11-3-1-2-4-12(11)19-16/h1-8H,(H2,15,18)
InChIKeyJAPGLWLKZYXLOU-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.69
Rot. Bonds2

About 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide

4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide (PubChem CID 81434392) has the molecular formula C14H10N2OS2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide
PubChem CID81434392
Molecular FormulaC14H10N2OS2
Molecular Weight286.38 g/mol
Exact Mass286.02
IUPAC Name4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide
SMILESNC(=S)c1ccc(-n2sc3ccccc3c2=O)cc1
InChIInChI=1S/C14H10N2OS2/c15-13(18)9-5-7-10(8-6-9)16-14(17)11-3-1-2-4-12(11)19-16/h1-8H,(H2,15,18)
InChIKeyJAPGLWLKZYXLOU-UHFFFAOYSA-N
XLogP2.69
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide?
The IUPAC name of 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide (CID 81434392) is 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide?
The canonical SMILES for 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide is NC(=S)c1ccc(-n2sc3ccccc3c2=O)cc1.
What is the InChIKey of 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide?
The InChIKey is JAPGLWLKZYXLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2OS2/c15-13(18)9-5-7-10(8-6-9)16-14(17)11-3-1-2-4-12(11)19-16/h1-8H,(H2,15,18).
What are the key properties of 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide?
4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide has a molecular weight of 286.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-oxo-1,2-benzothiazol-2-yl)benzenecarbothioamide is sourced from PubChem (CID 81434392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).