N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

C12H11ClN4OS — CID 56676431

IUPACN-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19)
InChIKeyVVLXXZHLZHLNCL-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.20
Rot. Bonds2

About N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (PubChem CID 56676431) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
PubChem CID56676431
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC NameN-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCn1cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cn1
InChIInChI=1S/C12H11ClN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19)
InChIKeyVVLXXZHLZHLNCL-UHFFFAOYSA-N
XLogP2.20
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.20
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-(2-bromophenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]thiourea
CID 996348
N-(3,4-dichlorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1225407
N-(4-chlorophenyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 1490704
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
N-(3-chlorophenyl)-2-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]hydrazinecarbothioamide
CID 842961
N-(2,4-dichlorophenyl)-1-ethyl-1H-pyrazole-4-carboxamide
CID 832071
N-(4-chlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]hydrazinecarbothioamide
CID 842692
N-(3-chloro-4-fluorophenyl)-1-methyl-1H-pyrazole-4-carboxamide
CID 1236002
N-[[(3-Bromophenyl)amino]thioxomethyl]-1-methyl-1H-pyrazole-4-carboxamide
CID 122186614
N-[(4-bromophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 122186615
N-[(2-bromophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 122186613
N-[(2-iodophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
CID 122186616

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (CID 56676431) is N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is Cn1cc(C(=O)NC(=S)Nc2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is VVLXXZHLZHLNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-17-7-8(6-14-17)11(18)16-12(19)15-10-4-2-9(13)3-5-10/h2-7H,1H3,(H2,15,16,18,19).
What are the key properties of N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 294.77 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 56676431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).