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

C17H18Cl2N6S — CID 19456249

IUPAC3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H18Cl2N6S/c1-23(10-12-6-8-24(2)21-12)17(26)20-16-7-9-25(22-16)11-13-14(18)4-3-5-15(13)19/h3-9H,10-11H2,1-2H3,(H,20,22,26)
InChIKeyKEBAZJKATJOQHX-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.80
Rot. Bonds5

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

3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19456249) has the molecular formula C17H18Cl2N6S and a molecular weight of 409.35 g/mol. Its IUPAC name is 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19456249
Molecular FormulaC17H18Cl2N6S
Molecular Weight409.35 g/mol
Exact Mass408.07
IUPAC Name3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccn(C)n1)C(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C17H18Cl2N6S/c1-23(10-12-6-8-24(2)21-12)17(26)20-16-7-9-25(22-16)11-13-14(18)4-3-5-15(13)19/h3-9H,10-11H2,1-2H3,(H,20,22,26)
InChIKeyKEBAZJKATJOQHX-UHFFFAOYSA-N
XLogP3.80
TPSA50.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
3-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456232
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19401451
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423
3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456212
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
1-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-1-methyl-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19462434
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456256

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19456249) is 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is CN(Cc1ccn(C)n1)C(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is KEBAZJKATJOQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N6S/c1-23(10-12-6-8-24(2)21-12)17(26)20-16-7-9-25(22-16)11-13-14(18)4-3-5-15(13)19/h3-9H,10-11H2,1-2H3,(H,20,22,26).
What are the key properties of 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 409.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19456249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).