1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea

C20H21ClN4S — CID 19403734

IUPAC1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)c1C
InChIInChI=1S/C20H21ClN4S/c1-13-7-6-10-18(15(13)3)22-20(26)23-19-11-14(2)25(24-19)12-16-8-4-5-9-17(16)21/h4-11H,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyFURDXPDAHSCRTD-UHFFFAOYSA-N
MW384.94 g/mol
LogP5.32
Rot. Bonds4

About 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea

1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 19403734) has the molecular formula C20H21ClN4S and a molecular weight of 384.94 g/mol. Its IUPAC name is 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID19403734
Molecular FormulaC20H21ClN4S
Molecular Weight384.94 g/mol
Exact Mass384.12
IUPAC Name1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)c1C
InChIInChI=1S/C20H21ClN4S/c1-13-7-6-10-18(15(13)3)22-20(26)23-19-11-14(2)25(24-19)12-16-8-4-5-9-17(16)21/h4-11H,12H2,1-3H3,(H2,22,23,24,26)
InChIKeyFURDXPDAHSCRTD-UHFFFAOYSA-N
XLogP5.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.94
LogP ≤ 55.32
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-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19403763
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405511
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19401292
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
5-chloro-1-[(2-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-3-methylpyrazole-4-carboxamide
CID 29200021
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 19677881
1-(5-chloro-2-methylphenyl)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677886

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea (CID 19403734) is 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea is Cc1cccc(NC(=S)Nc2cc(C)n(Cc3ccccc3Cl)n2)c1C.
What is the InChIKey of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is FURDXPDAHSCRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4S/c1-13-7-6-10-18(15(13)3)22-20(26)23-19-11-14(2)25(24-19)12-16-8-4-5-9-17(16)21/h4-11H,12H2,1-3H3,(H2,22,23,24,26).
What are the key properties of 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea?
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 384.94 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 19403734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).