1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea

C19H17Cl3N4S — CID 17375257

IUPAC1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C19H17Cl3N4S/c1-11-3-4-12(2)17(7-11)23-19(27)24-18-16(22)10-26(25-18)9-13-5-6-14(20)15(21)8-13/h3-8,10H,9H2,1-2H3,(H2,23,24,25,27)
InChIKeyKOJOOAOLBNXPNO-UHFFFAOYSA-N
MW439.80 g/mol
LogP6.32
Rot. Bonds4

About 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea

1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea (PubChem CID 17375257) has the molecular formula C19H17Cl3N4S and a molecular weight of 439.80 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
PubChem CID17375257
Molecular FormulaC19H17Cl3N4S
Molecular Weight439.80 g/mol
Exact Mass438.02
IUPAC Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
SMILESCc1ccc(C)c(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)c1
InChIInChI=1S/C19H17Cl3N4S/c1-11-3-4-12(2)17(7-11)23-19(27)24-18-16(22)10-26(25-18)9-13-5-6-14(20)15(21)8-13/h3-8,10H,9H2,1-2H3,(H2,23,24,25,27)
InChIKeyKOJOOAOLBNXPNO-UHFFFAOYSA-N
XLogP6.32
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.80
LogP ≤ 56.32
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-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethylphenyl)thiourea
CID 19401220
1-(1-benzyl-4-chloropyrazol-3-yl)-3-(2-methylphenyl)thiourea
CID 19399501
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-2,5-dimethylbenzamide
CID 19409217
1-(5-chloro-2-methylphenyl)-3-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677728
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
N-(1-benzyl-4-chloropyrazol-3-yl)-2,5-dimethylbenzamide
CID 19400769
N-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19474899
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea (CID 17375257) is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea is Cc1ccc(C)c(NC(=S)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Cl)c1.
What is the InChIKey of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea?
The InChIKey is KOJOOAOLBNXPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4S/c1-11-3-4-12(2)17(7-11)23-19(27)24-18-16(22)10-26(25-18)9-13-5-6-14(20)15(21)8-13/h3-8,10H,9H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea?
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea has a molecular weight of 439.80 g/mol, XLogP of 6.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea is sourced from PubChem (CID 17375257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).