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

C17H18BrClN6S — CID 19324914

IUPAC1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H18BrClN6S/c1-11-13(8-24(2)22-11)7-20-17(26)21-16-14(18)10-25(23-16)9-12-5-3-4-6-15(12)19/h3-6,8,10H,7,9H2,1-2H3,(H2,20,21,23,26)
InChIKeyIWVSSWOIECTXKQ-UHFFFAOYSA-N
MW453.80 g/mol
LogP3.88
Rot. Bonds5

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

1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324914) has the molecular formula C17H18BrClN6S and a molecular weight of 453.80 g/mol. Its IUPAC name is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324914
Molecular FormulaC17H18BrClN6S
Molecular Weight453.80 g/mol
Exact Mass452.02
IUPAC Name1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)cc1CNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br
InChIInChI=1S/C17H18BrClN6S/c1-11-13(8-24(2)22-11)7-20-17(26)21-16-14(18)10-25(23-16)9-12-5-3-4-6-15(12)19/h3-6,8,10H,7,9H2,1-2H3,(H2,20,21,23,26)
InChIKeyIWVSSWOIECTXKQ-UHFFFAOYSA-N
XLogP3.88
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.80
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19397065
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
1-[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19399081
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287180
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324920
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399344
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19397058

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea (CID 19324914) is 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)cc1CNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Br.
What is the InChIKey of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is IWVSSWOIECTXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrClN6S/c1-11-13(8-24(2)22-11)7-20-17(26)21-16-14(18)10-25(23-16)9-12-5-3-4-6-15(12)19/h3-6,8,10H,7,9H2,1-2H3,(H2,20,21,23,26).
What are the key properties of 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea?
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 453.80 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,3-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).