N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide

C14H15ClN4OS — CID 107808537

IUPACN-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-3-11-9(7-19(2)18-11)14(20)17-12-5-4-8(13(16)21)6-10(12)15/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyVDXGUEIRYZCRCL-UHFFFAOYSA-N
MW322.82 g/mol
LogP2.52
Rot. Bonds4

About N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide

N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide (PubChem CID 107808537) has the molecular formula C14H15ClN4OS and a molecular weight of 322.82 g/mol. Its IUPAC name is N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
PubChem CID107808537
Molecular FormulaC14H15ClN4OS
Molecular Weight322.82 g/mol
Exact Mass322.07
IUPAC NameN-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
SMILESCCc1nn(C)cc1C(=O)Nc1ccc(C(N)=S)cc1Cl
InChIInChI=1S/C14H15ClN4OS/c1-3-11-9(7-19(2)18-11)14(20)17-12-5-4-8(13(16)21)6-10(12)15/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20)
InChIKeyVDXGUEIRYZCRCL-UHFFFAOYSA-N
XLogP2.52
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 52.52
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-2-chlorophenyl)-4-ethylbenzamide
CID 107808338
N-(2-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-4-carboxamide
CID 102810468
4-amino-3,5-dichloro-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 103910781
N-(2,4-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 45285316
2-chloro-N-(3-ethyl-1-methylpyrazol-4-yl)-5-hydroxybenzamide
CID 107463401
N-(4-carbamothioyl-2-chlorophenyl)-4-methylthiophene-3-carboxamide
CID 107808571
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
3-chloro-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 115991762
3-chloro-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 112669866
2-bromo-N-(4-carbamothioyl-2-chlorophenyl)-3-methylbenzamide
CID 107982299
4-amino-N-(3-ethyl-1-methylpyrazol-4-yl)benzamide
CID 113369006
N-(4-carbamothioyl-2-chlorophenyl)-3-chloro-2-fluorobenzamide
CID 107808358

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide (CID 107808537) is N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide is CCc1nn(C)cc1C(=O)Nc1ccc(C(N)=S)cc1Cl.
What is the InChIKey of N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
The InChIKey is VDXGUEIRYZCRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4OS/c1-3-11-9(7-19(2)18-11)14(20)17-12-5-4-8(13(16)21)6-10(12)15/h4-7H,3H2,1-2H3,(H2,16,21)(H,17,20).
What are the key properties of N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide?
N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide has a molecular weight of 322.82 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-2-chlorophenyl)-3-ethyl-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 107808537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).