1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea

C13H13Cl3N4S — CID 19465039

IUPAC1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
SMILESCN(Cc1c(Cl)cnn1C)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N4S/c1-19(7-12-10(16)6-17-20(12)2)13(21)18-11-4-3-8(14)5-9(11)15/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyMSIOVXIPKAJYIO-UHFFFAOYSA-N
MW363.70 g/mol
LogP4.21
Rot. Bonds3

About 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea

1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea (PubChem CID 19465039) has the molecular formula C13H13Cl3N4S and a molecular weight of 363.70 g/mol. Its IUPAC name is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
PubChem CID19465039
Molecular FormulaC13H13Cl3N4S
Molecular Weight363.70 g/mol
Exact Mass361.99
IUPAC Name1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea
SMILESCN(Cc1c(Cl)cnn1C)C(=S)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl3N4S/c1-19(7-12-10(16)6-17-20(12)2)13(21)18-11-4-3-8(14)5-9(11)15/h3-6H,7H2,1-2H3,(H,18,21)
InChIKeyMSIOVXIPKAJYIO-UHFFFAOYSA-N
XLogP4.21
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.70
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dichlorophenyl)-1-[(1-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19452331
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-1-methyl-3-(1-phenylethyl)thiourea
CID 19465006
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
CID 2370185
3-(5-chloro-2-methylphenyl)-1-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17297540
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-(2-ethoxyphenyl)-1-methylthiourea
CID 19464884
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-[(2,4-dichlorophenoxy)methyl]-N-methylbenzamide
CID 19460553
N-[(4-chloro-1-methylpyrazol-5-yl)methyl]-N-methylbutanamide
CID 19460723
4-[(2,4-dichlorophenyl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496071
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464839
1-benzyl-3-(5-chloro-2-methylphenyl)-1-methylthiourea
CID 127514505
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 2212322

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea?
The IUPAC name of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea (CID 19465039) is 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea is CN(Cc1c(Cl)cnn1C)C(=S)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea?
The InChIKey is MSIOVXIPKAJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl3N4S/c1-19(7-12-10(16)6-17-20(12)2)13(21)18-11-4-3-8(14)5-9(11)15/h3-6H,7H2,1-2H3,(H,18,21).
What are the key properties of 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea?
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea has a molecular weight of 363.70 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-(2,4-dichlorophenyl)-1-methylthiourea is sourced from PubChem (CID 19465039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).