1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea

C20H21ClN4O2S — CID 2206874

IUPAC1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C20H21ClN4O2S/c1-13-10-19(24-25(13)12-14-4-6-15(21)7-5-14)23-20(28)22-16-8-9-17(26-2)18(11-16)27-3/h4-11H,12H2,1-3H3,(H2,22,23,24,28)
InChIKeyMYZMGGZOSQOOPI-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.72
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea

1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 2206874) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID2206874
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)cc1OC
InChIInChI=1S/C20H21ClN4O2S/c1-13-10-19(24-25(13)12-14-4-6-15(21)7-5-14)23-20(28)22-16-8-9-17(26-2)18(11-16)27-3/h4-11H,12H2,1-3H3,(H2,22,23,24,28)
InChIKeyMYZMGGZOSQOOPI-UHFFFAOYSA-N
XLogP4.72
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19393299
1-butan-2-yl-3-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19393273
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739
5-chloro-N-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-methoxybenzamide
CID 19393131
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,5-dimethoxybenzamide
CID 19283982
1-[1-[(3,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405610
N-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-oxopropanamide
CID 19284125
1-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19677088
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19393291
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
1-(1-benzyl-5-methylpyrazol-3-yl)-3-(4-nitrophenyl)thiourea
CID 19403645

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea (CID 2206874) is 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2cc(C)n(Cc3ccc(Cl)cc3)n2)cc1OC.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is MYZMGGZOSQOOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-13-10-19(24-25(13)12-14-4-6-15(21)7-5-14)23-20(28)22-16-8-9-17(26-2)18(11-16)27-3/h4-11H,12H2,1-3H3,(H2,22,23,24,28).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 416.93 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2206874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).