1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea

C22H25ClN4S — CID 19677036

IUPAC1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H25ClN4S/c1-14(2)18-7-11-20(12-8-18)24-22(28)25-21-15(3)26-27(16(21)4)13-17-5-9-19(23)10-6-17/h5-12,14H,13H2,1-4H3,(H2,24,25,28)
InChIKeyBRHLWWHKOPZIPU-UHFFFAOYSA-N
MW412.99 g/mol
LogP6.13
Rot. Bonds5

About 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea

1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 19677036) has the molecular formula C22H25ClN4S and a molecular weight of 412.99 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID19677036
Molecular FormulaC22H25ClN4S
Molecular Weight412.99 g/mol
Exact Mass412.15
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C22H25ClN4S/c1-14(2)18-7-11-20(12-8-18)24-22(28)25-21-15(3)26-27(16(21)4)13-17-5-9-19(23)10-6-17/h5-12,14H,13H2,1-4H3,(H2,24,25,28)
InChIKeyBRHLWWHKOPZIPU-UHFFFAOYSA-N
XLogP6.13
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.99
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-3-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677038
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 19677717
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methylphenyl)thiourea
CID 19677021
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-phenylthiourea
CID 19677020
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(4-methylphenyl)thiourea
CID 19342665
1-(4-ethylphenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342478
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19677064
1-(3,4-dichlorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342487
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)thiourea
CID 19679179
1-(3-chloro-4-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677727

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea (CID 19677036) is 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is BRHLWWHKOPZIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4S/c1-14(2)18-7-11-20(12-8-18)24-22(28)25-21-15(3)26-27(16(21)4)13-17-5-9-19(23)10-6-17/h5-12,14H,13H2,1-4H3,(H2,24,25,28).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 412.99 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 19677036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).