1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea

C16H16F2N2O2S — CID 17297638

IUPAC1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C16H16F2N2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-13-5-4-11(17)8-12(13)18/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyNZBAJDVDIAHTBY-UHFFFAOYSA-N
MW338.38 g/mol
LogP3.47
Rot. Bonds5

About 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea

1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea (PubChem CID 17297638) has the molecular formula C16H16F2N2O2S and a molecular weight of 338.38 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
PubChem CID17297638
Molecular FormulaC16H16F2N2O2S
Molecular Weight338.38 g/mol
Exact Mass338.09
IUPAC Name1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
SMILESCOc1ccc(CNC(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C16H16F2N2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-13-5-4-11(17)8-12(13)18/h3-8H,9H2,1-2H3,(H2,19,20,23)
InChIKeyNZBAJDVDIAHTBY-UHFFFAOYSA-N
XLogP3.47
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N'-(2,4-difluorophenyl)-1-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108978471
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113000840
2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
CID 118577017
1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762
2-[(E)-[2-(2,4-difluoroanilino)-2-oxoethylidene]amino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 55870520
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
1-(2,4-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]urea
CID 51579250
1-[(3-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3254849

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea (CID 17297638) is 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea is COc1ccc(CNC(=S)Nc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
The InChIKey is NZBAJDVDIAHTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2O2S/c1-21-14-6-3-10(7-15(14)22-2)9-19-16(23)20-13-5-4-11(17)8-12(13)18/h3-8H,9H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea?
1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea has a molecular weight of 338.38 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea is sourced from PubChem (CID 17297638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).