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

C21H24N4OS — CID 19342404

IUPAC1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C21H24N4OS/c1-14-9-5-6-10-17(14)13-25-16(3)20(15(2)24-25)23-21(27)22-18-11-7-8-12-19(18)26-4/h5-12H,13H2,1-4H3,(H2,22,23,27)
InChIKeyDENUMUCYUCTHKT-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.67
Rot. Bonds5

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

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19342404) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID19342404
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C
InChIInChI=1S/C21H24N4OS/c1-14-9-5-6-10-17(14)13-25-16(3)20(15(2)24-25)23-21(27)22-18-11-7-8-12-19(18)26-4/h5-12H,13H2,1-4H3,(H2,22,23,27)
InChIKeyDENUMUCYUCTHKT-UHFFFAOYSA-N
XLogP4.67
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.67
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

1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19343363
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 17380607
1-(tert-butylamino)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 4777453
1-[1-[(3-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19343774
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 19677881
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
CID 19583484
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886
1-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3-methoxyphenyl)thiourea
CID 19343710
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea (CID 19342404) is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1c(C)nn(Cc2ccccc2C)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is DENUMUCYUCTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-14-9-5-6-10-17(14)13-25-16(3)20(15(2)24-25)23-21(27)22-18-11-7-8-12-19(18)26-4/h5-12H,13H2,1-4H3,(H2,22,23,27).
What are the key properties of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea?
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 380.52 g/mol, XLogP of 4.67, 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-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19342404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).