1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea

C19H19ClN4O2S — CID 19393221

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C19H19ClN4O2S/c1-25-15-7-8-16(17(11-15)26-2)21-19(27)22-18-9-10-24(23-18)12-13-3-5-14(20)6-4-13/h3-11H,12H2,1-2H3,(H2,21,22,23,27)
InChIKeyDONIYSVRJNFCMV-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.41
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea

1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 19393221) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID19393221
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1
InChIInChI=1S/C19H19ClN4O2S/c1-25-15-7-8-16(17(11-15)26-2)21-19(27)22-18-9-10-24(23-18)12-13-3-5-14(20)6-4-13/h3-11H,12H2,1-2H3,(H2,21,22,23,27)
InChIKeyDONIYSVRJNFCMV-UHFFFAOYSA-N
XLogP4.41
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.41
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-(2,4-dimethoxyphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 19399204
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399326
1-(1-benzylpyrazol-3-yl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395285
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
1-(2,4-dichlorophenyl)-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399335
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19447739
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397360
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2,4-dimethoxybenzamide
CID 19403231
1-(3-chlorophenyl)-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 17383740
1-(2,4-difluorophenyl)-3-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19676977
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea (CID 19393221) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is DONIYSVRJNFCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-25-15-7-8-16(17(11-15)26-2)21-19(27)22-18-9-10-24(23-18)12-13-3-5-14(20)6-4-13/h3-11H,12H2,1-2H3,(H2,21,22,23,27).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 402.91 g/mol, XLogP of 4.41, 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]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 19393221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).