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

C14H16F2N4OS — CID 19326891

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccccc2OC(F)F)n(C)n1
InChIInChI=1S/C14H16F2N4OS/c1-9-7-10(20(2)19-9)8-17-14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-7,13H,8H2,1-2H3,(H2,17,18,22)
InChIKeyWXJMIOAUGDEHIX-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.82
Rot. Bonds5

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

1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea (PubChem CID 19326891) has the molecular formula C14H16F2N4OS and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
PubChem CID19326891
Molecular FormulaC14H16F2N4OS
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
SMILESCc1cc(CNC(=S)Nc2ccccc2OC(F)F)n(C)n1
InChIInChI=1S/C14H16F2N4OS/c1-9-7-10(20(2)19-9)8-17-14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-7,13H,8H2,1-2H3,(H2,17,18,22)
InChIKeyWXJMIOAUGDEHIX-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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Related Compounds

1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324966
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)thiourea
CID 115570269
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180
1-[2-(difluoromethoxy)-5-methylphenyl]-3-(2-ethoxyphenyl)thiourea
CID 2205575
1-[[4-(difluoromethoxy)phenyl]methyl]-3-(2-ethoxyphenyl)thiourea
CID 3838049
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[(2,5-dimethylpyrazol-3-yl)methyl]-3-(4-nitrophenyl)thiourea
CID 19326850
3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464840
1-[2-(difluoromethoxy)phenyl]-3-[(2S)-3,3-dimethylbutan-2-yl]thiourea
CID 2384385
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572998

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea (CID 19326891) is 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea is Cc1cc(CNC(=S)Nc2ccccc2OC(F)F)n(C)n1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea?
The InChIKey is WXJMIOAUGDEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4OS/c1-9-7-10(20(2)19-9)8-17-14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-7,13H,8H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-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-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19326891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).