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

C19H17Cl3N4O2S — CID 1295059

IUPAC1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1OC
InChIInChI=1S/C19H17Cl3N4O2S/c1-27-16-6-5-13(8-17(16)28-2)23-19(29)24-18-15(22)10-26(25-18)9-11-3-4-12(20)7-14(11)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25,29)
InChIKeyPBRODTUWWNXDOF-UHFFFAOYSA-N
MW471.80 g/mol
LogP5.72
Rot. Bonds6

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

1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 1295059) has the molecular formula C19H17Cl3N4O2S and a molecular weight of 471.80 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID1295059
Molecular FormulaC19H17Cl3N4O2S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1OC
InChIInChI=1S/C19H17Cl3N4O2S/c1-27-16-6-5-13(8-17(16)28-2)23-19(29)24-18-15(22)10-26(25-18)9-11-3-4-12(20)7-14(11)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25,29)
InChIKeyPBRODTUWWNXDOF-UHFFFAOYSA-N
XLogP5.72
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 55.72
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-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dichlorophenyl)thiourea
CID 19399092
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(4-chlorophenyl)methyl]thiourea
CID 2211450
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399450
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 17263735
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19397460
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea (CID 1295059) is 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)Nc2nn(Cc3ccc(Cl)cc3Cl)cc2Cl)cc1OC.
What is the InChIKey of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is PBRODTUWWNXDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2S/c1-27-16-6-5-13(8-17(16)28-2)23-19(29)24-18-15(22)10-26(25-18)9-11-3-4-12(20)7-14(11)21/h3-8,10H,9H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea?
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 471.80 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 1295059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).