1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea

C19H19ClN4O2S — CID 18524374

IUPAC1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea
SMILESCOc1cc(OC)cc(-c2cc(NC(=S)Nc3cccc(Cl)c3C)n[nH]2)c1
InChIInChI=1S/C19H19ClN4O2S/c1-11-15(20)5-4-6-16(11)21-19(27)22-18-10-17(23-24-18)12-7-13(25-2)9-14(8-12)26-3/h4-10H,1-3H3,(H3,21,22,23,24,27)
InChIKeyXWJOKPCELXYCEU-UHFFFAOYSA-N
MW402.91 g/mol
LogP4.86
Rot. Bonds5

About 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea

1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea (PubChem CID 18524374) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea
PubChem CID18524374
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea
SMILESCOc1cc(OC)cc(-c2cc(NC(=S)Nc3cccc(Cl)c3C)n[nH]2)c1
InChIInChI=1S/C19H19ClN4O2S/c1-11-15(20)5-4-6-16(11)21-19(27)22-18-10-17(23-24-18)12-7-13(25-2)9-14(8-12)26-3/h4-10H,1-3H3,(H3,21,22,23,24,27)
InChIKeyXWJOKPCELXYCEU-UHFFFAOYSA-N
XLogP4.86
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-(5-phenyl-1H-pyrazol-3-yl)thiourea
CID 935371
1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)thiourea
CID 17112503
1-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-(3-chloro-2-methylphenyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 19686142
N-(3-chloro-2-methylphenyl)-3,5-dimethoxybenzamide
CID 795808
1-(3-chloro-2-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]thiourea
CID 9096658
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833416
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chloro-2-methylphenyl)-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975702
1-(4-methylphenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]thiourea
CID 2384954
N-[(3-chloro-2-methylphenyl)carbamothioyl]-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 19188150

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea (CID 18524374) is 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea is COc1cc(OC)cc(-c2cc(NC(=S)Nc3cccc(Cl)c3C)n[nH]2)c1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea?
The InChIKey is XWJOKPCELXYCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c1-11-15(20)5-4-6-16(11)21-19(27)22-18-10-17(23-24-18)12-7-13(25-2)9-14(8-12)26-3/h4-10H,1-3H3,(H3,21,22,23,24,27).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea?
1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea has a molecular weight of 402.91 g/mol, XLogP of 4.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[5-(3,5-dimethoxyphenyl)-1H-pyrazol-3-yl]thiourea is sourced from PubChem (CID 18524374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).