1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

C17H18Cl2N6S — CID 19324920

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H18Cl2N6S/c1-11-12(9-24(2)22-11)8-20-17(26)21-16-6-7-25(23-16)10-13-14(18)4-3-5-15(13)19/h3-7,9H,8,10H2,1-2H3,(H2,20,21,23,26)
InChIKeyLNDVWCMYIPEADF-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.77
Rot. Bonds5

About 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324920) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324920
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H18Cl2N6S/c1-11-12(9-24(2)22-11)8-20-17(26)21-16-6-7-25(23-16)10-13-14(18)4-3-5-15(13)19/h3-7,9H,8,10H2,1-2H3,(H2,20,21,23,26)
InChIKeyLNDVWCMYIPEADF-UHFFFAOYSA-N
XLogP3.77
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]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-[(1,3-dimethylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19324905
1-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19401381
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19401451
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19573124
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19343060
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401518
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324914
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327019
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (CID 19324920) is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)cc1CNC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is LNDVWCMYIPEADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c1-11-12(9-24(2)22-11)8-20-17(26)21-16-6-7-25(23-16)10-13-14(18)4-3-5-15(13)19/h3-7,9H,8,10H2,1-2H3,(H2,20,21,23,26).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 409.35 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).