1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea

C17H14BrClN4S — CID 87955368

IUPAC1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
SMILESCn1ncc(Br)c1-c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14BrClN4S/c1-23-16(15(18)10-20-23)11-3-2-4-14(9-11)22-17(24)21-13-7-5-12(19)6-8-13/h2-10H,1H3,(H2,21,22,24)
InChIKeyJAQMSGRBIVUPQY-UHFFFAOYSA-N
MW421.75 g/mol
LogP5.31
Rot. Bonds3

About 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea

1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea (PubChem CID 87955368) has the molecular formula C17H14BrClN4S and a molecular weight of 421.75 g/mol. Its IUPAC name is 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
PubChem CID87955368
Molecular FormulaC17H14BrClN4S
Molecular Weight421.75 g/mol
Exact Mass419.98
IUPAC Name1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea
SMILESCn1ncc(Br)c1-c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H14BrClN4S/c1-23-16(15(18)10-20-23)11-3-2-4-14(9-11)22-17(24)21-13-7-5-12(19)6-8-13/h2-10H,1H3,(H2,21,22,24)
InChIKeyJAQMSGRBIVUPQY-UHFFFAOYSA-N
XLogP5.31
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea (CID 87955368) is 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea is Cn1ncc(Br)c1-c1cccc(NC(=S)Nc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea?
The InChIKey is JAQMSGRBIVUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4S/c1-23-16(15(18)10-20-23)11-3-2-4-14(9-11)22-17(24)21-13-7-5-12(19)6-8-13/h2-10H,1H3,(H2,21,22,24).
What are the key properties of 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea?
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea has a molecular weight of 421.75 g/mol, XLogP of 5.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 87955368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).