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

C14H10BrN3S2 — CID 107806301

IUPAC2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H10BrN3S2/c15-9-2-1-3-11(13(9)14(16)19)18-8-4-5-10-12(6-8)20-7-17-10/h1-7,18H,(H2,16,19)
InChIKeyJNWYOPUQODEYRJ-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.44
Rot. Bonds3

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

2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide (PubChem CID 107806301) has the molecular formula C14H10BrN3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
PubChem CID107806301
Molecular FormulaC14H10BrN3S2
Molecular Weight364.29 g/mol
Exact Mass362.95
IUPAC Name2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1ccc2ncsc2c1
InChIInChI=1S/C14H10BrN3S2/c15-9-2-1-3-11(13(9)14(16)19)18-8-4-5-10-12(6-8)20-7-17-10/h1-7,18H,(H2,16,19)
InChIKeyJNWYOPUQODEYRJ-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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Related Compounds

2-(1,3-benzothiazol-6-ylamino)-4-bromobenzenecarbothioamide
CID 107806302
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
2-bromo-6-(naphthalen-2-ylamino)benzenecarbothioamide
CID 114882260
2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 114882344
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
2-bromo-6-(3,5-dichloro-4-fluoroanilino)benzenecarbothioamide
CID 107574800
2-amino-5-(1,3-benzothiazol-6-ylamino)benzamide
CID 107800531
N-(5-bromo-1,3,4-thiadiazol-2-yl)-1,3-benzothiazol-6-amine
CID 107800236
2-N-(1,3-benzothiazol-6-yl)-4,5-dichlorobenzene-1,2-diamine
CID 107802808
N-(2-nitrophenyl)-1,3-benzothiazol-6-amine
CID 112840854
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide (CID 107806301) is 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1ccc2ncsc2c1.
What is the InChIKey of 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide?
The InChIKey is JNWYOPUQODEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S2/c15-9-2-1-3-11(13(9)14(16)19)18-8-4-5-10-12(6-8)20-7-17-10/h1-7,18H,(H2,16,19).
What are the key properties of 2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide?
2-(1,3-benzothiazol-6-ylamino)-6-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)-6-bromobenzenecarbothioamide is sourced from PubChem (CID 107806301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).