N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide

C12H10ClFN4OS — CID 79499352

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H10ClFN4OS/c1-18-11(8(5-16-18)10(15)20)17-12(19)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,20)(H,17,19)
InChIKeyNVOFJHQYLLQROF-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.10
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide (PubChem CID 79499352) has the molecular formula C12H10ClFN4OS and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
PubChem CID79499352
Molecular FormulaC12H10ClFN4OS
Molecular Weight312.76 g/mol
Exact Mass312.02
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1F
InChIInChI=1S/C12H10ClFN4OS/c1-18-11(8(5-16-18)10(15)20)17-12(19)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,20)(H,17,19)
InChIKeyNVOFJHQYLLQROF-UHFFFAOYSA-N
XLogP2.10
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.10
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-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
CID 79499109
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,4-difluorobenzamide
CID 79499966
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-fluoropyridine-4-carboxamide
CID 79500482
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
CID 107999079
4-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylbenzamide
CID 79500058
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2-methylpropanamide
CID 79500593
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyridine-4-carboxamide
CID 79499854
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-1,3-thiazole-4-carboxamide
CID 79500369
N-(4-carbamothioyl-1-methylpyrazol-5-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 103118045
N-(4-carbamothioyl-1-methylpyrazol-5-yl)thiophene-3-carboxamide
CID 79499113
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-3-methylfuran-2-carboxamide
CID 79499856
N-(4-chlorophenyl)-1-methyl-5-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]pyrazole-4-carboxamide
CID 18728008

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide (CID 79499352) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide is Cn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1F.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide?
The InChIKey is NVOFJHQYLLQROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN4OS/c1-18-11(8(5-16-18)10(15)20)17-12(19)7-4-6(13)2-3-9(7)14/h2-5H,1H3,(H2,15,20)(H,17,19).
What are the key properties of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide has a molecular weight of 312.76 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-5-chloro-2-fluorobenzamide is sourced from PubChem (CID 79499352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).