1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea

C19H17BrN4OS — CID 1297013

IUPAC1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H17BrN4OS/c1-13(25)15-4-8-17(9-5-15)21-19(26)22-18-10-11-24(23-18)12-14-2-6-16(20)7-3-14/h2-11H,12H2,1H3,(H2,21,22,23,26)
InChIKeySJVFEGYXJDORDI-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.71
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea

1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 1297013) has the molecular formula C19H17BrN4OS and a molecular weight of 429.34 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID1297013
Molecular FormulaC19H17BrN4OS
Molecular Weight429.34 g/mol
Exact Mass428.03
IUPAC Name1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea
SMILESCC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C19H17BrN4OS/c1-13(25)15-4-8-17(9-5-15)21-19(26)22-18-10-11-24(23-18)12-14-2-6-16(20)7-3-14/h2-11H,12H2,1H3,(H2,21,22,23,26)
InChIKeySJVFEGYXJDORDI-UHFFFAOYSA-N
XLogP4.71
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea (CID 1297013) is 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea is CC(=O)c1ccc(NC(=S)Nc2ccn(Cc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is SJVFEGYXJDORDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN4OS/c1-13(25)15-4-8-17(9-5-15)21-19(26)22-18-10-11-24(23-18)12-14-2-6-16(20)7-3-14/h2-11H,12H2,1H3,(H2,21,22,23,26).
What are the key properties of 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea?
1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 429.34 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[1-[(4-bromophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 1297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).