3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea

C13H14Cl2N4S — CID 19464839

IUPAC3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccnn1C)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N4S/c1-18(8-10-5-6-16-19(10)2)13(20)17-9-3-4-11(14)12(15)7-9/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyYOMALAWHPRHTNT-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.56
Rot. Bonds3

About 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea

3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19464839) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19464839
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccnn1C)C(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N4S/c1-18(8-10-5-6-16-19(10)2)13(20)17-9-3-4-11(14)12(15)7-9/h3-7H,8H2,1-2H3,(H,17,20)
InChIKeyYOMALAWHPRHTNT-UHFFFAOYSA-N
XLogP3.56
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea (CID 19464839) is 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea is CN(Cc1ccnn1C)C(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is YOMALAWHPRHTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-18(8-10-5-6-16-19(10)2)13(20)17-9-3-4-11(14)12(15)7-9/h3-7H,8H2,1-2H3,(H,17,20).
What are the key properties of 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 329.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19464839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).