N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide

C17H14FN3OS2 — CID 17100359

IUPACN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C17H14FN3OS2/c1-9-6-7-10(2)14-13(9)19-17(24-14)21-16(23)20-15(22)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyRIIRNGKTJBNDSA-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.18
Rot. Bonds2

About N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide

N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide (PubChem CID 17100359) has the molecular formula C17H14FN3OS2 and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
PubChem CID17100359
Molecular FormulaC17H14FN3OS2
Molecular Weight359.45 g/mol
Exact Mass359.06
IUPAC NameN-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide
SMILESCc1ccc(C)c2sc(NC(=S)NC(=O)c3cccc(F)c3)nc12
InChIInChI=1S/C17H14FN3OS2/c1-9-6-7-10(2)14-13(9)19-17(24-14)21-16(23)20-15(22)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H2,19,20,21,22,23)
InChIKeyRIIRNGKTJBNDSA-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-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]thiophene-2-carboxamide
CID 17100360
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17104557
5-bromo-N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxybenzamide
CID 17104551
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 17100377
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-3-propan-2-yloxybenzamide
CID 17100977
3-fluoro-N-(quinolin-8-ylcarbamothioyl)benzamide
CID 4647697
3-chloro-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100933
3-fluoro-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 881399
3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192662
3-chloro-N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 4642924
N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;N-[(2-methylphenyl)carbamothioyl]benzamide
CID 159176709
methyl 4-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7192912

Frequently Asked Questions

What is the IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide?
The IUPAC name of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide (CID 17100359) is N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide?
The canonical SMILES for N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide is Cc1ccc(C)c2sc(NC(=S)NC(=O)c3cccc(F)c3)nc12.
What is the InChIKey of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide?
The InChIKey is RIIRNGKTJBNDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3OS2/c1-9-6-7-10(2)14-13(9)19-17(24-14)21-16(23)20-15(22)11-4-3-5-12(18)8-11/h3-8H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide?
N-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-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-[(4,7-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-3-fluorobenzamide is sourced from PubChem (CID 17100359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).