1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea

C14H15BrF2N4OS — CID 19328760

IUPAC1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCCn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H15BrF2N4OS/c1-2-21-11(9(15)7-19-21)8-18-14(23)20-10-5-3-4-6-12(10)22-13(16)17/h3-7,13H,2,8H2,1H3,(H2,18,20,23)
InChIKeyLIKXYRIHIPVQID-UHFFFAOYSA-N
MW405.27 g/mol
LogP3.75
Rot. Bonds6

About 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea

1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19328760) has the molecular formula C14H15BrF2N4OS and a molecular weight of 405.27 g/mol. Its IUPAC name is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19328760
Molecular FormulaC14H15BrF2N4OS
Molecular Weight405.27 g/mol
Exact Mass404.01
IUPAC Name1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCCn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H15BrF2N4OS/c1-2-21-11(9(15)7-19-21)8-18-14(23)20-10-5-3-4-6-12(10)22-13(16)17/h3-7,13H,2,8H2,1H3,(H2,18,20,23)
InChIKeyLIKXYRIHIPVQID-UHFFFAOYSA-N
XLogP3.75
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 53.75
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-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19328760) is 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea is CCn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is LIKXYRIHIPVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2N4OS/c1-2-21-11(9(15)7-19-21)8-18-14(23)20-10-5-3-4-6-12(10)22-13(16)17/h3-7,13H,2,8H2,1H3,(H2,18,20,23).
What are the key properties of 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 405.27 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19328760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).