1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea

C14H16F2N4OS — CID 19324741

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1c(CNC(=S)Nc2ccccc2OC(F)F)cnn1C
InChIInChI=1S/C14H16F2N4OS/c1-9-10(8-18-20(9)2)7-17-14(22)19-11-5-3-4-6-12(11)21-13(15)16/h3-6,8,13H,7H2,1-2H3,(H2,17,19,22)
InChIKeyMXGPQCBBXRNJFI-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.82
Rot. Bonds5

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

1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324741) has the molecular formula C14H16F2N4OS and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
PubChem CID19324741
Molecular FormulaC14H16F2N4OS
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1c(CNC(=S)Nc2ccccc2OC(F)F)cnn1C
InChIInChI=1S/C14H16F2N4OS/c1-9-10(8-18-20(9)2)7-17-14(22)19-11-5-3-4-6-12(11)21-13(15)16/h3-6,8,13H,7H2,1-2H3,(H2,17,19,22)
InChIKeyMXGPQCBBXRNJFI-UHFFFAOYSA-N
XLogP2.82
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.82
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-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea (CID 19324741) is 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is Cc1c(CNC(=S)Nc2ccccc2OC(F)F)cnn1C.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is MXGPQCBBXRNJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4OS/c1-9-10(8-18-20(9)2)7-17-14(22)19-11-5-3-4-6-12(11)21-13(15)16/h3-6,8,13H,7H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 326.37 g/mol, XLogP of 2.82, 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-[(1,5-dimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).