4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

C15H9FN4O3S2 — CID 19629220

IUPAC4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H9FN4O3S2/c16-9-3-1-8(2-4-9)13(21)18-14(24)19-15-17-11-6-5-10(20(22)23)7-12(11)25-15/h1-7H,(H2,17,18,19,21,24)
InChIKeyDQXKIJCTMLYHGS-UHFFFAOYSA-N
MW376.39 g/mol
LogP3.47
Rot. Bonds3

About 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide

4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (PubChem CID 19629220) has the molecular formula C15H9FN4O3S2 and a molecular weight of 376.39 g/mol. Its IUPAC name is 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
PubChem CID19629220
Molecular FormulaC15H9FN4O3S2
Molecular Weight376.39 g/mol
Exact Mass376.01
IUPAC Name4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1
InChIInChI=1S/C15H9FN4O3S2/c16-9-3-1-8(2-4-9)13(21)18-14(24)19-15-17-11-6-5-10(20(22)23)7-12(11)25-15/h1-7H,(H2,17,18,19,21,24)
InChIKeyDQXKIJCTMLYHGS-UHFFFAOYSA-N
XLogP3.47
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,4-dichloro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 22778621
3-chloro-4-methyl-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19631609
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 3909142
1-[(E)-1-(4-fluorophenyl)ethylideneamino]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 71525292
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17104527
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
N-(4-fluorophenyl)-6-nitro-1,3-benzothiazol-2-amine
CID 56575673
N-[(6-butyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-nitrobenzamide
CID 5188775
[4-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]phenyl] acetate
CID 1144073

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide (CID 19629220) is 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
The InChIKey is DQXKIJCTMLYHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN4O3S2/c16-9-3-1-8(2-4-9)13(21)18-14(24)19-15-17-11-6-5-10(20(22)23)7-12(11)25-15/h1-7H,(H2,17,18,19,21,24).
What are the key properties of 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide?
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide has a molecular weight of 376.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 19629220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).