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

C15H17BrFN5OS — CID 1000301

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C15H17BrFN5OS/c1-9-14(16)10(2)22(21-9)8-7-13(23)19-20-15(24)18-12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,23)(H2,18,20,24)
InChIKeyHKRIRQZBPUMRDO-UHFFFAOYSA-N
MW414.30 g/mol
LogP2.81
Rot. Bonds4

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

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (PubChem CID 1000301) has the molecular formula C15H17BrFN5OS and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
PubChem CID1000301
Molecular FormulaC15H17BrFN5OS
Molecular Weight414.30 g/mol
Exact Mass413.03
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea
SMILESCc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br
InChIInChI=1S/C15H17BrFN5OS/c1-9-14(16)10(2)22(21-9)8-7-13(23)19-20-15(24)18-12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,23)(H2,18,20,24)
InChIKeyHKRIRQZBPUMRDO-UHFFFAOYSA-N
XLogP2.81
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.81
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-(4-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea (CID 1000301) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea is Cc1nn(CCC(=O)NNC(=S)Nc2ccc(F)cc2)c(C)c1Br.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
The InChIKey is HKRIRQZBPUMRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5OS/c1-9-14(16)10(2)22(21-9)8-7-13(23)19-20-15(24)18-12-5-3-11(17)4-6-12/h3-6H,7-8H2,1-2H3,(H,19,23)(H2,18,20,24).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-3-(4-fluorophenyl)thiourea has a molecular weight of 414.30 g/mol, XLogP of 2.81, 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-(4-fluorophenyl)thiourea is sourced from PubChem (CID 1000301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).