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

C14H10FN3S2 — CID 79513326

IUPAC2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H10FN3S2/c15-8-4-3-6-10(12(8)13(16)19)18-14-17-9-5-1-2-7-11(9)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyNHJXCRNNIRVYDF-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.81
Rot. Bonds3

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

2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide (PubChem CID 79513326) has the molecular formula C14H10FN3S2 and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
PubChem CID79513326
Molecular FormulaC14H10FN3S2
Molecular Weight303.39 g/mol
Exact Mass303.03
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
SMILESNC(=S)c1c(F)cccc1Nc1nc2ccccc2s1
InChIInChI=1S/C14H10FN3S2/c15-8-4-3-6-10(12(8)13(16)19)18-14-17-9-5-1-2-7-11(9)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyNHJXCRNNIRVYDF-UHFFFAOYSA-N
XLogP3.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
CID 43657843
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
N-(3-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 28832810
2-fluoro-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 79515422
2-chloro-6-[(6-methyl-1,3-benzothiazol-2-yl)amino]benzenecarbothioamide
CID 62501593
(1,3-benzothiazol-2-ylamino)thiourea
CID 14712207
4-(1,3-benzothiazol-2-ylamino)-2-fluorophenol;hydrochloride
CID 142733952
2-fluoro-6-(2,4,6-trifluoroanilino)benzenecarbothioamide
CID 79520418
2-fluoro-6-(2,3,5,6-tetrafluoroanilino)benzenecarbothioamide
CID 107644915
N-quinolin-8-yl-1,3-benzothiazol-2-amine
CID 29067966
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868
1-[(E)-N'-(1,3-benzothiazol-2-yl)carbamimidoyl]-3-(2-fluorophenyl)urea
CID 171814746

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide (CID 79513326) is 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide is NC(=S)c1c(F)cccc1Nc1nc2ccccc2s1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide?
The InChIKey is NHJXCRNNIRVYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3S2/c15-8-4-3-6-10(12(8)13(16)19)18-14-17-9-5-1-2-7-11(9)20-14/h1-7H,(H2,16,19)(H,17,18).
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide?
2-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide has a molecular weight of 303.39 g/mol, XLogP of 3.81, 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-2-ylamino)-6-fluorobenzenecarbothioamide is sourced from PubChem (CID 79513326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).