N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide

C12H10Cl2N4OS — CID 79499109

IUPACN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N4OS/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)
InChIKeyVEBYCAOYAYDTRS-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.61
Rot. Bonds3

About N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide

N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide (PubChem CID 79499109) has the molecular formula C12H10Cl2N4OS and a molecular weight of 329.21 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
PubChem CID79499109
Molecular FormulaC12H10Cl2N4OS
Molecular Weight329.21 g/mol
Exact Mass328.00
IUPAC NameN-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide
SMILESCn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C12H10Cl2N4OS/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)
InChIKeyVEBYCAOYAYDTRS-UHFFFAOYSA-N
XLogP2.61
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.61
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)-5-chloro-2-fluorobenzamide
CID 79499352
3-bromo-N-(4-carbamothioyl-1-methylpyrazol-5-yl)-4-chlorobenzamide
CID 107999079
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
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)-3-methylfuran-2-carboxamide
CID 79499856
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)-1,3-thiazole-4-carboxamide
CID 79500369
N-(2,5-dichlorophenyl)-1,5-dimethylpyrazole-4-carboxamide
CID 110864104

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide (CID 79499109) is N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide is Cn1ncc(C(N)=S)c1NC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide?
The InChIKey is VEBYCAOYAYDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4OS/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)-2,5-dichlorobenzamide?
N-(4-carbamothioyl-1-methylpyrazol-5-yl)-2,5-dichlorobenzamide has a molecular weight of 329.21 g/mol, XLogP of 2.61, 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)-2,5-dichlorobenzamide is sourced from PubChem (CID 79499109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).