N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide

C17H14FN3OS2 — CID 17100377

IUPACN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
SMILESCc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H14FN3OS2/c1-9-7-10(2)14-13(8-9)24-17(19-14)21-16(23)20-15(22)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyXQFBTMFSSIKCDZ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.18
Rot. Bonds2

About N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide

N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide (PubChem CID 17100377) has the molecular formula C17H14FN3OS2 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
PubChem CID17100377
Molecular FormulaC17H14FN3OS2
Molecular Weight359.45 g/mol
Exact Mass359.06
IUPAC NameN-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
SMILESCc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C17H14FN3OS2/c1-9-7-10(2)14-13(8-9)24-17(19-14)21-16(23)20-15(22)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyXQFBTMFSSIKCDZ-UHFFFAOYSA-N
XLogP4.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.18
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

N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 19631072
5-bromo-2-chloro-N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 17104567
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4307053
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-fluorobenzamide
CID 813916
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
4-fluoro-N-(2-hydrazinyl-4-methyl-1,3-benzothiazol-6-yl)benzamide
CID 91680520
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7542388
4-fluoro-N-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 164687705
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 7579392
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
CID 17100359
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(dimethylsulfamoyl)benzamide
CID 1355448
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The IUPAC name of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide (CID 17100377) is N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The canonical SMILES for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide is Cc1cc(C)c2nc(NC(=S)NC(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
The InChIKey is XQFBTMFSSIKCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS2/c1-9-7-10(2)14-13(8-9)24-17(19-14)21-16(23)20-15(22)11-3-5-12(18)6-4-11/h3-8H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide?
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide has a molecular weight of 359.45 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide is sourced from PubChem (CID 17100377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).