3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea

C16H20F2N4OS — CID 19464777

IUPAC3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1nccc1CN(C)C(=S)Nc1ccc(C)cc1OC(F)F
InChIInChI=1S/C16H20F2N4OS/c1-4-22-12(7-8-19-22)10-21(3)16(24)20-13-6-5-11(2)9-14(13)23-15(17)18/h5-9,15H,4,10H2,1-3H3,(H,20,24)
InChIKeyORFCCKLBIPNWOJ-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.64
Rot. Bonds6

About 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea

3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea (PubChem CID 19464777) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea.

Molecular Properties

Compound Name3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
PubChem CID19464777
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea
SMILESCCn1nccc1CN(C)C(=S)Nc1ccc(C)cc1OC(F)F
InChIInChI=1S/C16H20F2N4OS/c1-4-22-12(7-8-19-22)10-21(3)16(24)20-13-6-5-11(2)9-14(13)23-15(17)18/h5-9,15H,4,10H2,1-3H3,(H,20,24)
InChIKeyORFCCKLBIPNWOJ-UHFFFAOYSA-N
XLogP3.64
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.64
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

1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)-4-methylphenyl]-1-methylthiourea
CID 19456105
3-[2-(difluoromethoxy)phenyl]-1-methyl-1-[(2-methylpyrazol-3-yl)methyl]thiourea
CID 19464840
4-(difluoromethoxy)-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454317
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
CID 19456101
1-[2-(difluoromethoxy)-4-methylphenyl]-3-(2,5-dimethylphenyl)thiourea
CID 17284915
2-ethoxy-N-[(2-ethylpyrazol-3-yl)methyl]-4-methylaniline
CID 115762789
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[2-(difluoromethoxy)-4-methylphenyl]thiourea
CID 19403624
2-[(4-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19507442
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[2-(difluoromethoxy)-4-methylphenyl]-3-prop-2-enylthiourea
CID 2172587
N-[(2-ethylpyrazol-3-yl)methyl]-4-methyl-2-propoxyaniline
CID 115762790
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-methylphenyl]acetamide
CID 19526148

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The IUPAC name of 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea (CID 19464777) is 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea.
What is the SMILES notation for 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The canonical SMILES for 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea is CCn1nccc1CN(C)C(=S)Nc1ccc(C)cc1OC(F)F.
What is the InChIKey of 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
The InChIKey is ORFCCKLBIPNWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-4-22-12(7-8-19-22)10-21(3)16(24)20-13-6-5-11(2)9-14(13)23-15(17)18/h5-9,15H,4,10H2,1-3H3,(H,20,24).
What are the key properties of 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea?
3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea has a molecular weight of 354.43 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethoxy)-4-methylphenyl]-1-[(2-ethylpyrazol-3-yl)methyl]-1-methylthiourea is sourced from PubChem (CID 19464777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).