1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

C13H14Cl2N4S — CID 2212471

IUPAC1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2cccc(Cl)c2Cl)nn1C
InChIInChI=1S/C13H14Cl2N4S/c1-8-6-9(18-19(8)2)7-16-13(20)17-11-5-3-4-10(14)12(11)15/h3-6H,7H2,1-2H3,(H2,16,17,20)
InChIKeyQEWPBKCXVNTVEV-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.52
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea

1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 2212471) has the molecular formula C13H14Cl2N4S and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID2212471
Molecular FormulaC13H14Cl2N4S
Molecular Weight329.26 g/mol
Exact Mass328.03
IUPAC Name1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2cccc(Cl)c2Cl)nn1C
InChIInChI=1S/C13H14Cl2N4S/c1-8-6-9(18-19(8)2)7-16-13(20)17-11-5-3-4-10(14)12(11)15/h3-6H,7H2,1-2H3,(H2,16,17,20)
InChIKeyQEWPBKCXVNTVEV-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-(3,4-Dichlorophenyl)-3-(1,3,5-trimethyl-4-pyrazolyl)urea
CID 4885280
N-(2,3-dichlorophenyl)-N'-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)urea
CID 971083
4-((m-Chlorophenyl)azo)-3,5-dimethylthiopyrazole-1-carboxamide
CID 3034566
N-(4-bromo-2-chlorophenyl)-N'-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]thiourea
CID 2206236
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970401
1-(3-chloro-4-fluorophenyl)-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)thiourea
CID 971449
1-(2,3-Dichlorophenyl)-3-[[2-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]thiourea
CID 87506246
N-(4-chlorophenyl)-N-(1,3,5-trimethylpyrazole-4-yl)thiourea
CID 129734598
1-(3-chloro-4-fluorophenyl)-3-(1,3-dimethyl-1H-pyrazol-4-yl)thiourea
CID 4863170
1-(3-Chloro-4-fluorophenyl)-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 8769154
1-(3-Chloro-4-fluorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17263443
1-(3-Chloro-4-fluorophenyl)-3-[3-(5-methylpyrazol-1-yl)propyl]thiourea
CID 17267149

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 2212471) is 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2cccc(Cl)c2Cl)nn1C.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is QEWPBKCXVNTVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4S/c1-8-6-9(18-19(8)2)7-16-13(20)17-11-5-3-4-10(14)12(11)15/h3-6H,7H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea has a molecular weight of 329.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 2212471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).