1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea

C15H18BrN5OS — CID 999614

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1Br
InChIInChI=1S/C15H18BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyVJCNJYJCDMEUPI-UHFFFAOYSA-N
MW396.31 g/mol
LogP2.67
Rot. Bonds4

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea (PubChem CID 999614) has the molecular formula C15H18BrN5OS and a molecular weight of 396.31 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
PubChem CID999614
Molecular FormulaC15H18BrN5OS
Molecular Weight396.31 g/mol
Exact Mass395.04
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1Br
InChIInChI=1S/C15H18BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,22)(H2,17,19,23)
InChIKeyVJCNJYJCDMEUPI-UHFFFAOYSA-N
XLogP2.67
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea (CID 999614) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea is Cc1nn(CCC(=O)NNC(=S)Nc2ccccc2)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
The InChIKey is VJCNJYJCDMEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5OS/c1-10-14(16)11(2)21(20-10)9-8-13(22)18-19-15(23)17-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H,18,22)(H2,17,19,23).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea has a molecular weight of 396.31 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-phenylthiourea is sourced from PubChem (CID 999614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).