1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

C17H18F2N2O3S — CID 100683284

IUPAC1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2c(F)cccc2F)cc(OC)c1OC
InChIInChI=1S/C17H18F2N2O3S/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-20-17(25)21-15-11(18)5-4-6-12(15)19/h4-8H,9H2,1-3H3,(H2,20,21,25)
InChIKeyQSRVHHVZCSQTEG-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.48
Rot. Bonds6

About 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea

1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (PubChem CID 100683284) has the molecular formula C17H18F2N2O3S and a molecular weight of 368.41 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
PubChem CID100683284
Molecular FormulaC17H18F2N2O3S
Molecular Weight368.41 g/mol
Exact Mass368.10
IUPAC Name1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
SMILESCOc1cc(CNC(=S)Nc2c(F)cccc2F)cc(OC)c1OC
InChIInChI=1S/C17H18F2N2O3S/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-20-17(25)21-15-11(18)5-4-6-12(15)19/h4-8H,9H2,1-3H3,(H2,20,21,25)
InChIKeyQSRVHHVZCSQTEG-UHFFFAOYSA-N
XLogP3.48
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.48
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-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
1-(2,6-difluorophenyl)-3-[(3-methylphenyl)methyl]thiourea
CID 100627989
1-(3-chloro-2-methylphenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 3416363
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-(2,6-difluorophenyl)-3-ethylthiourea
CID 2368797
1-[2-(2-fluorophenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 55482057
4-fluoro-3-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 41261795
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797207
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)propyl]thiourea
CID 100677572

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea (CID 100683284) is 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is COc1cc(CNC(=S)Nc2c(F)cccc2F)cc(OC)c1OC.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
The InChIKey is QSRVHHVZCSQTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O3S/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-20-17(25)21-15-11(18)5-4-6-12(15)19/h4-8H,9H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea?
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea has a molecular weight of 368.41 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 100683284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).