N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide

C12H11FN4OS — CID 81477714

IUPACN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2[nH]ncc2C(N)=S)c1F
InChIInChI=1S/C12H11FN4OS/c1-6-3-2-4-7(9(6)13)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyHXMJZALBBPFQDL-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.74
Rot. Bonds3

About N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide

N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide (PubChem CID 81477714) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide
PubChem CID81477714
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC NameN-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2[nH]ncc2C(N)=S)c1F
InChIInChI=1S/C12H11FN4OS/c1-6-3-2-4-7(9(6)13)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18)
InChIKeyHXMJZALBBPFQDL-UHFFFAOYSA-N
XLogP1.74
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-fluorobenzamide
CID 79504447
N-(4-carbamothioyl-1H-pyrazol-5-yl)quinoline-5-carboxamide
CID 79497381
3-bromo-2-fluoro-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 106547271
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-chloro-4-methylbenzamide
CID 106861315
N-(4-carbamothioyl-1H-pyrazol-5-yl)-3-hydroxybenzamide
CID 79503125
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1H-pyrazole-5-carboxamide
CID 79503790
1-(4-carbamothioyl-1H-pyrazol-5-yl)-3-(4-fluorophenyl)urea
CID 79500492
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloropyridine-2-carboxamide
CID 79503975
N-(4-carbamothioyl-1H-pyrazol-5-yl)-5-chloro-2-hydroxybenzamide
CID 79503598
2-iodo-3-methyl-N-(4-methyl-1H-pyrazol-5-yl)benzamide
CID 113236904
N-(4-carbamothioyl-1H-pyrazol-5-yl)-1,2-oxazole-3-carboxamide
CID 79503318
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-(3,4-dimethylphenyl)acetamide
CID 79503984

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide?
The IUPAC name of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide (CID 81477714) is N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide?
The canonical SMILES for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide is Cc1cccc(C(=O)Nc2[nH]ncc2C(N)=S)c1F.
What is the InChIKey of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide?
The InChIKey is HXMJZALBBPFQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-6-3-2-4-7(9(6)13)12(18)16-11-8(10(14)19)5-15-17-11/h2-5H,1H3,(H2,14,19)(H2,15,16,17,18).
What are the key properties of N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide?
N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide has a molecular weight of 278.31 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1H-pyrazol-5-yl)-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 81477714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).