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

C13H14F2N4OS — CID 19326825

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCn1nccc1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H14F2N4OS/c1-19-9(6-7-17-19)8-16-13(21)18-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,18,21)
InChIKeyGJKRVPKAZWYZIF-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.51
Rot. Bonds5

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

1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19326825) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19326825
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCn1nccc1CNC(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C13H14F2N4OS/c1-19-9(6-7-17-19)8-16-13(21)18-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,18,21)
InChIKeyGJKRVPKAZWYZIF-UHFFFAOYSA-N
XLogP2.51
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.51
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-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea (CID 19326825) is 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea is Cn1nccc1CNC(=S)Nc1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is GJKRVPKAZWYZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-19-9(6-7-17-19)8-16-13(21)18-10-4-2-3-5-11(10)20-12(14)15/h2-7,12H,8H2,1H3,(H2,16,18,21).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 312.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-3-[(2-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19326825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).