2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide

C14H10BrN3S2 — CID 107806302

IUPAC2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H10BrN3S2/c15-8-1-3-10(14(16)19)12(5-8)18-9-2-4-11-13(6-9)20-7-17-11/h1-7,18H,(H2,16,19)
InChIKeyWQWGUHHOVGSURF-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.44
Rot. Bonds3

About 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide

2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide (PubChem CID 107806302) has the molecular formula C14H10BrN3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide
PubChem CID107806302
Molecular FormulaC14H10BrN3S2
Molecular Weight364.29 g/mol
Exact Mass362.95
IUPAC Name2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide
SMILESNC(=S)c1ccc(Br)cc1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H10BrN3S2/c15-8-1-3-10(14(16)19)12(5-8)18-9-2-4-11-13(6-9)20-7-17-11/h1-7,18H,(H2,16,19)
InChIKeyWQWGUHHOVGSURF-UHFFFAOYSA-N
XLogP4.44
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.44
H-Bond Donors ≤ 52
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 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide (CID 107806302) is 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide is NC(=S)c1ccc(Br)cc1Nc1ccc2ncsc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide?
The InChIKey is WQWGUHHOVGSURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S2/c15-8-1-3-10(14(16)19)12(5-8)18-9-2-4-11-13(6-9)20-7-17-11/h1-7,18H,(H2,16,19).
What are the key properties of 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide?
2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide has a molecular weight of 364.29 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide is sourced from PubChem (CID 107806302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).