1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

C14H16F2N4O2S — CID 19445654

IUPAC1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2ccc(C)cc2OC(F)F)cn1
InChIInChI=1S/C14H16F2N4O2S/c1-9-3-4-11(12(5-9)22-13(15)16)19-14(23)18-10-6-17-20(7-10)8-21-2/h3-7,13H,8H2,1-2H3,(H2,18,19,23)
InChIKeyGNQGLTDGBOVBEW-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea

1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445654) has the molecular formula C14H16F2N4O2S and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445654
Molecular FormulaC14H16F2N4O2S
Molecular Weight342.37 g/mol
Exact Mass342.10
IUPAC Name1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2ccc(C)cc2OC(F)F)cn1
InChIInChI=1S/C14H16F2N4O2S/c1-9-3-4-11(12(5-9)22-13(15)16)19-14(23)18-10-6-17-20(7-10)8-21-2/h3-7,13H,8H2,1-2H3,(H2,18,19,23)
InChIKeyGNQGLTDGBOVBEW-UHFFFAOYSA-N
XLogP3.21
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445961
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
1-(2,5-dichlorophenyl)-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445621
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(4-ethoxyphenyl)thiourea
CID 2955213
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572998
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19393236

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (CID 19445654) is 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is COCn1cc(NC(=S)Nc2ccc(C)cc2OC(F)F)cn1.
What is the InChIKey of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is GNQGLTDGBOVBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S/c1-9-3-4-11(12(5-9)22-13(15)16)19-14(23)18-10-6-17-20(7-10)8-21-2/h3-7,13H,8H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 342.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).