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

C15H18F2N4OS — CID 19325084

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1ncc(CNC(=S)Nc2ccccc2OC(F)F)c1C
InChIInChI=1S/C15H18F2N4OS/c1-3-21-10(2)11(9-19-21)8-18-15(23)20-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,20,23)
InChIKeyRIHSLHZFUKNXNK-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.30
Rot. Bonds6

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

1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19325084) has the molecular formula C15H18F2N4OS and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19325084
Molecular FormulaC15H18F2N4OS
Molecular Weight340.40 g/mol
Exact Mass340.12
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1ncc(CNC(=S)Nc2ccccc2OC(F)F)c1C
InChIInChI=1S/C15H18F2N4OS/c1-3-21-10(2)11(9-19-21)8-18-15(23)20-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,20,23)
InChIKeyRIHSLHZFUKNXNK-UHFFFAOYSA-N
XLogP3.30
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.30
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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea (CID 19325084) is 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea is CCn1ncc(CNC(=S)Nc2ccccc2OC(F)F)c1C.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is RIHSLHZFUKNXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4OS/c1-3-21-10(2)11(9-19-21)8-18-15(23)20-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,20,23).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 340.40 g/mol, XLogP of 3.30, 6 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-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19325084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).