1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea

C18H16Cl2N4S — CID 17263735

IUPAC1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2N4S/c1-12-5-4-7-14(9-12)21-18(25)22-17-16(20)11-24(23-17)10-13-6-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeySMDYSCRMIGHUOQ-UHFFFAOYSA-N
MW391.33 g/mol
LogP5.36
Rot. Bonds4

About 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea (PubChem CID 17263735) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
PubChem CID17263735
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)c1
InChIInChI=1S/C18H16Cl2N4S/c1-12-5-4-7-14(9-12)21-18(25)22-17-16(20)11-24(23-17)10-13-6-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H2,21,22,23,25)
InChIKeySMDYSCRMIGHUOQ-UHFFFAOYSA-N
XLogP5.36
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-phenylthiourea
CID 19401206
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3,4-dimethoxyphenyl)thiourea
CID 1295059
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea (CID 17263735) is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)Nc2nn(Cc3ccccc3Cl)cc2Cl)c1.
What is the InChIKey of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea?
The InChIKey is SMDYSCRMIGHUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c1-12-5-4-7-14(9-12)21-18(25)22-17-16(20)11-24(23-17)10-13-6-2-3-8-15(13)19/h2-9,11H,10H2,1H3,(H2,21,22,23,25).
What are the key properties of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea?
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea has a molecular weight of 391.33 g/mol, XLogP of 5.36, 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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 17263735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).