1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea

C13H14Cl2N4S — CID 19405441

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4S/c1-8-6-12(17-13(20)16-2)18-19(8)7-9-10(14)4-3-5-11(9)15/h3-6H,7H2,1-2H3,(H2,16,17,18,20)
InChIKeyKXINPXQDZKDAKZ-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.46
Rot. Bonds3

About 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea

1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea (PubChem CID 19405441) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
PubChem CID19405441
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C13H14Cl2N4S/c1-8-6-12(17-13(20)16-2)18-19(8)7-9-10(14)4-3-5-11(9)15/h3-6H,7H2,1-2H3,(H2,16,17,18,20)
InChIKeyKXINPXQDZKDAKZ-UHFFFAOYSA-N
XLogP3.46
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.46
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-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405462
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403800
1-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19403474
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19339600
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-methylphenyl)thiourea
CID 19403711
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734
1-cyclohexyl-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]urea
CID 19407554
3-(4-chloropyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339532

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea (CID 19405441) is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
The InChIKey is KXINPXQDZKDAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-8-6-12(17-13(20)16-2)18-19(8)7-9-10(14)4-3-5-11(9)15/h3-6H,7H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea?
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea has a molecular weight of 329.26 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19405441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).