N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

C14H16N4OS — CID 56676432

IUPACN-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)c1cnn(C)c1
InChIInChI=1S/C14H16N4OS/c1-9-5-4-6-10(2)12(9)16-14(20)17-13(19)11-7-15-18(3)8-11/h4-8H,1-3H3,(H2,16,17,19,20)
InChIKeyQSSXJJZEBCXAPY-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.16
Rot. Bonds2

About N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide

N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (PubChem CID 56676432) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
PubChem CID56676432
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC NameN-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide
SMILESCc1cccc(C)c1NC(=S)NC(=O)c1cnn(C)c1
InChIInChI=1S/C14H16N4OS/c1-9-5-4-6-10(2)12(9)16-14(20)17-13(19)11-7-15-18(3)8-11/h4-8H,1-3H3,(H2,16,17,19,20)
InChIKeyQSSXJJZEBCXAPY-UHFFFAOYSA-N
XLogP2.16
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide (CID 56676432) is N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is Cc1cccc(C)c1NC(=S)NC(=O)c1cnn(C)c1.
What is the InChIKey of N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is QSSXJJZEBCXAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-9-5-4-6-10(2)12(9)16-14(20)17-13(19)11-7-15-18(3)8-11/h4-8H,1-3H3,(H2,16,17,19,20).
What are the key properties of N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide?
N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 288.38 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylphenyl)carbamothioyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 56676432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).