1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C18H16BrClN4S — CID 19679605

IUPAC1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C18H16BrClN4S/c1-12-4-2-3-5-13(12)10-24-11-15(9-21-24)22-18(25)23-17-7-6-14(19)8-16(17)20/h2-9,11H,10H2,1H3,(H2,22,23,25)
InChIKeyUJFDUPVXRWDZMN-UHFFFAOYSA-N
MW435.78 g/mol
LogP5.46
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19679605) has the molecular formula C18H16BrClN4S and a molecular weight of 435.78 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19679605
Molecular FormulaC18H16BrClN4S
Molecular Weight435.78 g/mol
Exact Mass434.00
IUPAC Name1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccc(Br)cc2Cl)cn1
InChIInChI=1S/C18H16BrClN4S/c1-12-4-2-3-5-13(12)10-24-11-15(9-21-24)22-18(25)23-17-7-6-14(19)8-16(17)20/h2-9,11H,10H2,1H3,(H2,22,23,25)
InChIKeyUJFDUPVXRWDZMN-UHFFFAOYSA-N
XLogP5.46
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.78
LogP ≤ 55.46
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-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19401494
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395047
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679597
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-(1-benzylpyrazol-4-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19395055
methyl 2-[[4-[(2,5-dichlorophenyl)carbamothioylamino]pyrazol-1-yl]methyl]benzoate
CID 19344649

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19679605) is 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1cc(NC(=S)Nc2ccc(Br)cc2Cl)cn1.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is UJFDUPVXRWDZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4S/c1-12-4-2-3-5-13(12)10-24-11-15(9-21-24)22-18(25)23-17-7-6-14(19)8-16(17)20/h2-9,11H,10H2,1H3,(H2,22,23,25).
What are the key properties of 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 435.78 g/mol, XLogP of 5.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19679605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).