1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea

C14H15BrF2N4OS — CID 19334280

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccccc1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C14H15BrF2N4OS/c15-10-8-19-21(9-10)7-3-6-18-14(23)20-11-4-1-2-5-12(11)22-13(16)17/h1-2,4-5,8-9,13H,3,6-7H2,(H2,18,20,23)
InChIKeyQYCSLWSJMYXVQM-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.62
Rot. Bonds7

About 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea

1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19334280) has the molecular formula C14H15BrF2N4OS and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19334280
Molecular FormulaC14H15BrF2N4OS
Molecular Weight405.27 g/mol
Exact Mass404.01
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESFC(F)Oc1ccccc1NC(=S)NCCCn1cc(Br)cn1
InChIInChI=1S/C14H15BrF2N4OS/c15-10-8-19-21(9-10)7-3-6-18-14(23)20-11-4-1-2-5-12(11)22-13(16)17/h1-2,4-5,8-9,13H,3,6-7H2,(H2,18,20,23)
InChIKeyQYCSLWSJMYXVQM-UHFFFAOYSA-N
XLogP3.62
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19334280) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea is FC(F)Oc1ccccc1NC(=S)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is QYCSLWSJMYXVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N4OS/c15-10-8-19-21(9-10)7-3-6-18-14(23)20-11-4-1-2-5-12(11)22-13(16)17/h1-2,4-5,8-9,13H,3,6-7H2,(H2,18,20,23).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 405.27 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19334280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).