1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

C15H18F2N4OS — CID 19324966

IUPAC1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccccc2OC(F)F)c(C)n1
InChIInChI=1S/C15H18F2N4OS/c1-3-21-9-11(10(2)20-21)8-18-15(23)19-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,23)
InChIKeyQVEWVOKHQCYQGZ-UHFFFAOYSA-N
MW340.40 g/mol
LogP3.30
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea

1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (PubChem CID 19324966) has the molecular formula C15H18F2N4OS and a molecular weight of 340.40 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
PubChem CID19324966
Molecular FormulaC15H18F2N4OS
Molecular Weight340.40 g/mol
Exact Mass340.12
IUPAC Name1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
SMILESCCn1cc(CNC(=S)Nc2ccccc2OC(F)F)c(C)n1
InChIInChI=1S/C15H18F2N4OS/c1-3-21-9-11(10(2)20-21)8-18-15(23)19-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,23)
InChIKeyQVEWVOKHQCYQGZ-UHFFFAOYSA-N
XLogP3.30
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.30
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-(2,4-dimethoxyphenyl)-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea
CID 19324954
1-[2-(difluoromethoxy)phenyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571852
1-[2-(difluoromethoxy)phenyl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326891
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-(4-methylphenyl)thiourea
CID 19324930
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-propylthiourea
CID 19324952
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19571854
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-[2-(difluoromethoxy)phenyl]thiourea
CID 19334160
1-[(4-chloro-1-ethylpyrazol-3-yl)methyl]-3-[2-(difluoromethoxy)phenyl]-1-methylthiourea
CID 19456101
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-methylaniline
CID 19626104

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea (CID 19324966) is 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is CCn1cc(CNC(=S)Nc2ccccc2OC(F)F)c(C)n1.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
The InChIKey is QVEWVOKHQCYQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N4OS/c1-3-21-9-11(10(2)20-21)8-18-15(23)19-12-6-4-5-7-13(12)22-14(16)17/h4-7,9,14H,3,8H2,1-2H3,(H2,18,19,23).
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea?
1-[2-(difluoromethoxy)phenyl]-3-[(1-ethyl-3-methylpyrazol-4-yl)methyl]thiourea has a molecular weight of 340.40 g/mol, XLogP of 3.30, 6 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-ethyl-3-methylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 19324966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).