1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea

C20H22N4OS — CID 19324823

IUPAC1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H22N4OS/c1-14-17(15(2)24(23-14)16-9-5-4-6-10-16)13-21-20(26)22-18-11-7-8-12-19(18)25-3/h4-12H,13H2,1-3H3,(H2,21,22,26)
InChIKeyDBRGSDLSVMJVKV-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.98
Rot. Bonds5

About 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea

1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19324823) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
PubChem CID19324823
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCc1c(C)nn(-c2ccccc2)c1C
InChIInChI=1S/C20H22N4OS/c1-14-17(15(2)24(23-14)16-9-5-4-6-10-16)13-21-20(26)22-18-11-7-8-12-19(18)25-3/h4-12H,13H2,1-3H3,(H2,21,22,26)
InChIKeyDBRGSDLSVMJVKV-UHFFFAOYSA-N
XLogP3.98
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.98
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-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methylene]-4-(2-methoxyphenyl)-1-piperazinamine
CID 5727548
4-[1-(2-methoxyphenyl)-3-(1-methylsulfonylpiperidin-4-yl)pyrazol-5-yl]-N-methylaniline
CID 70692175
1-(2-methoxyphenyl)-3-methyl-4-phenyl-1H-pyrazol-5-amine
CID 1506037
1-(2-Ethoxyphenyl)-3-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)ethyl]-3-methylurea
CID 16028542
1-((3,5-Dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 49862152
1-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
CID 25390027
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[1-(2-methoxyphenyl)pyrrolidin-3-yl]methanamine
CID 51105458
1-benzyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 25390026
(1S,4S)-N-benzyl-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 40780405
1-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylurea
CID 40780413
5-[(4-Methoxyanilino)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 2104000
1-(2-Methoxy-5-methylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]thiourea
CID 971220

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea (CID 19324823) is 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCc1c(C)nn(-c2ccccc2)c1C.
What is the InChIKey of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is DBRGSDLSVMJVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-14-17(15(2)24(23-14)16-9-5-4-6-10-16)13-21-20(26)22-18-11-7-8-12-19(18)25-3/h4-12H,13H2,1-3H3,(H2,21,22,26).
What are the key properties of 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea?
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 366.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19324823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).