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

C14H16F2N4OS — CID 19464840

IUPAC3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccnn1C)C(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H16F2N4OS/c1-19(9-10-7-8-17-20(10)2)14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-8,13H,9H2,1-2H3,(H,18,22)
InChIKeyCOCQVNIVWGJIAE-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.85
Rot. Bonds5

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

3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19464840) has the molecular formula C14H16F2N4OS and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19464840
Molecular FormulaC14H16F2N4OS
Molecular Weight326.37 g/mol
Exact Mass326.10
IUPAC Name3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
SMILESCN(Cc1ccnn1C)C(=S)Nc1ccccc1OC(F)F
InChIInChI=1S/C14H16F2N4OS/c1-19(9-10-7-8-17-20(10)2)14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-8,13H,9H2,1-2H3,(H,18,22)
InChIKeyCOCQVNIVWGJIAE-UHFFFAOYSA-N
XLogP2.85
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
CID 19464777
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
CID 19456101
1-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 19464805
3-(3,4-dichlorophenyl)-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464839
1-[(2-ethylpyrazol-3-yl)methyl]-1-methyl-3-naphthalen-1-ylthiourea
CID 19464733
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111866439
1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326891
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methyl-3-(2-methylphenyl)thiourea
CID 8682630
N-[2-(difluoromethoxy)phenyl]-2-pyrazol-1-ylacetamide
CID 39723759
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
1-[2-(difluoromethoxy)phenyl]-3-phenylthiourea
CID 3426180

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea (CID 19464840) is 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea is CN(Cc1ccnn1C)C(=S)Nc1ccccc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is COCQVNIVWGJIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4OS/c1-19(9-10-7-8-17-20(10)2)14(22)18-11-5-3-4-6-12(11)21-13(15)16/h3-8,13H,9H2,1-2H3,(H,18,22).
What are the key properties of 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea?
3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 326.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19464840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).