2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide

C20H22N4O2S — CID 142677309

IUPAC2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide
SMILESCN1C=CC(C)(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C20H22N4O2S/c1-20(11-12-24(2)23-20)18(25)22-19(27)21-16-9-6-10-17(13-16)26-14-15-7-4-3-5-8-15/h3-13,23H,14H2,1-2H3,(H2,21,22,25,27)
InChIKeyKHCIEXWHUSREMH-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.80
Rot. Bonds5

About 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide

2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide (PubChem CID 142677309) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide
PubChem CID142677309
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide
SMILESCN1C=CC(C)(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)N1
InChIInChI=1S/C20H22N4O2S/c1-20(11-12-24(2)23-20)18(25)22-19(27)21-16-9-6-10-17(13-16)26-14-15-7-4-3-5-8-15/h3-13,23H,14H2,1-2H3,(H2,21,22,25,27)
InChIKeyKHCIEXWHUSREMH-UHFFFAOYSA-N
XLogP2.80
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
N-[(3-phenylmethoxyphenyl)carbamothioyl]cyclohexanecarboxamide
CID 17086173
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
CID 21041806
2-(2,6-dimethylpiperidin-1-yl)-N-[(3-phenylmethoxyphenyl)carbamothioyl]acetamide
CID 59786839
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041804
N-(naphthalen-2-ylcarbamothioyl)-3-phenylmethoxybenzamide
CID 22775965

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide (CID 142677309) is 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide is CN1C=CC(C)(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)N1.
What is the InChIKey of 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide?
The InChIKey is KHCIEXWHUSREMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-20(11-12-24(2)23-20)18(25)22-19(27)21-16-9-6-10-17(13-16)26-14-15-7-4-3-5-8-15/h3-13,23H,14H2,1-2H3,(H2,21,22,25,27).
What are the key properties of 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide?
2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142677309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).