1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

C12H12Cl2N4S — CID 19397242

IUPAC1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4S/c1-15-12(19)16-11-10(14)7-18(17-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeyZOWYZOARQJWIHZ-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.15
Rot. Bonds3

About 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (PubChem CID 19397242) has the molecular formula C12H12Cl2N4S and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
PubChem CID19397242
Molecular FormulaC12H12Cl2N4S
Molecular Weight315.23 g/mol
Exact Mass314.02
IUPAC Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
SMILESCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N4S/c1-15-12(19)16-11-10(14)7-18(17-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H2,15,16,17,19)
InChIKeyZOWYZOARQJWIHZ-UHFFFAOYSA-N
XLogP3.15
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.15
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-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 17263735
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19344988
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chloro-3-methylpyrazol-1-yl)acetamide
CID 19521057
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19344949
1-(1-benzyl-4-chloropyrazol-3-yl)-3-phenylthiourea
CID 19399488

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea (CID 19397242) is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is CNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
The InChIKey is ZOWYZOARQJWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4S/c1-15-12(19)16-11-10(14)7-18(17-11)6-8-4-2-3-5-9(8)13/h2-5,7H,6H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea?
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea has a molecular weight of 315.23 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea is sourced from PubChem (CID 19397242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).