1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea

C16H16BrClN6S — CID 19327034

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C16H16BrClN6S/c1-23-14(12(17)8-20-23)9-19-16(25)21-15-6-7-24(22-15)10-11-4-2-3-5-13(11)18/h2-8H,9-10H2,1H3,(H2,19,21,22,25)
InChIKeyMAAFDIYSMBDSBE-UHFFFAOYSA-N
MW439.77 g/mol
LogP3.57
Rot. Bonds5

About 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19327034) has the molecular formula C16H16BrClN6S and a molecular weight of 439.77 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19327034
Molecular FormulaC16H16BrClN6S
Molecular Weight439.77 g/mol
Exact Mass438.00
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1
InChIInChI=1S/C16H16BrClN6S/c1-23-14(12(17)8-20-23)9-19-16(25)21-15-6-7-24(22-15)10-11-4-2-3-5-13(11)18/h2-8H,9-10H2,1H3,(H2,19,21,22,25)
InChIKeyMAAFDIYSMBDSBE-UHFFFAOYSA-N
XLogP3.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.77
LogP ≤ 53.57
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-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327019
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19333435
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19395134
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343480
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19414904
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327201
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]thiourea
CID 19324866
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 19395113
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399344
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399331
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
CID 19324731

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19327034) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea is Cn1ncc(Br)c1CNC(=S)Nc1ccn(Cc2ccccc2Cl)n1.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is MAAFDIYSMBDSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClN6S/c1-23-14(12(17)8-20-23)9-19-16(25)21-15-6-7-24(22-15)10-11-4-2-3-5-13(11)18/h2-8H,9-10H2,1H3,(H2,19,21,22,25).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 439.77 g/mol, XLogP of 3.57, 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-methylpyrazol-5-yl)methyl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19327034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).