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

C13H13BrF2N4OS — CID 19327016

IUPAC1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H13BrF2N4OS/c1-20-10(8(14)6-18-20)7-17-13(22)19-9-4-2-3-5-11(9)21-12(15)16/h2-6,12H,7H2,1H3,(H2,17,19,22)
InChIKeyKSVPEVSQUHJDLV-UHFFFAOYSA-N
MW391.24 g/mol
LogP3.27
Rot. Bonds5

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

1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea (PubChem CID 19327016) has the molecular formula C13H13BrF2N4OS and a molecular weight of 391.24 g/mol. Its IUPAC name is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
PubChem CID19327016
Molecular FormulaC13H13BrF2N4OS
Molecular Weight391.24 g/mol
Exact Mass390.00
IUPAC Name1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea
SMILESCn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H13BrF2N4OS/c1-20-10(8(14)6-18-20)7-17-13(22)19-9-4-2-3-5-11(9)21-12(15)16/h2-6,12H,7H2,1H3,(H2,17,19,22)
InChIKeyKSVPEVSQUHJDLV-UHFFFAOYSA-N
XLogP3.27
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.27
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-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea (CID 19327016) is 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea is Cn1ncc(Br)c1CNC(=S)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
The InChIKey is KSVPEVSQUHJDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N4OS/c1-20-10(8(14)6-18-20)7-17-13(22)19-9-4-2-3-5-11(9)21-12(15)16/h2-6,12H,7H2,1H3,(H2,17,19,22).
What are the key properties of 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea?
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea has a molecular weight of 391.24 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[2-(difluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 19327016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).