1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea

C22H30N4OS — CID 74451201

IUPAC1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc(-n2nc(C)c(C3C=CC(NC(=S)NCC(C)C)C3)c2C)cc1
InChIInChI=1S/C22H30N4OS/c1-14(2)13-23-22(28)24-18-7-6-17(12-18)21-15(3)25-26(16(21)4)19-8-10-20(27-5)11-9-19/h6-11,14,17-18H,12-13H2,1-5H3,(H2,23,24,28)
InChIKeyBXNGMGCFSJHSHG-UHFFFAOYSA-N
MW398.58 g/mol
LogP4.03
Rot. Bonds6

About 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea

1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea (PubChem CID 74451201) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
PubChem CID74451201
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea
SMILESCOc1ccc(-n2nc(C)c(C3C=CC(NC(=S)NCC(C)C)C3)c2C)cc1
InChIInChI=1S/C22H30N4OS/c1-14(2)13-23-22(28)24-18-7-6-17(12-18)21-15(3)25-26(16(21)4)19-8-10-20(27-5)11-9-19/h6-11,14,17-18H,12-13H2,1-5H3,(H2,23,24,28)
InChIKeyBXNGMGCFSJHSHG-UHFFFAOYSA-N
XLogP4.03
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-phenylthiourea
CID 162915360
1-ethyl-3-[(1R,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 163097026
(1S,4S)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]cyclopent-2-en-1-amine
CID 40780371
1-cyclohexyl-3-[(1S,4S)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40780414
(1S,4S)-N-(furan-2-ylmethyl)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-amine
CID 25390098
[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(1-phenylethyl)carbamate
CID 74506422
1-cyclohexyl-3-[(1S,4R)-4-[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 162918310
1-benzyl-3-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 26743431
1-[4-[1-[2-[hydroxy(oxido)amino]phenyl]-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(4-methoxyphenyl)urea
CID 163181226
5-[[4-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 74451213
1-[4-(3,5-dimethyl-1-pyridin-2-ylpyrazol-4-yl)cyclopent-2-en-1-yl]-3-phenylthiourea
CID 74736473
[(1S,4R)-4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl] N-(3-fluorophenyl)carbamate
CID 40777690

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea (CID 74451201) is 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea is COc1ccc(-n2nc(C)c(C3C=CC(NC(=S)NCC(C)C)C3)c2C)cc1.
What is the InChIKey of 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea?
The InChIKey is BXNGMGCFSJHSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-14(2)13-23-22(28)24-18-7-6-17(12-18)21-15(3)25-26(16(21)4)19-8-10-20(27-5)11-9-19/h6-11,14,17-18H,12-13H2,1-5H3,(H2,23,24,28).
What are the key properties of 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea?
1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea has a molecular weight of 398.58 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 74451201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).