2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide

C18H19F2N3O3S — CID 118577017

IUPAC2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CNC(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H19F2N3O3S/c1-23(12-5-7-15(25-2)16(9-12)26-3)17(24)10-21-18(27)22-14-6-4-11(19)8-13(14)20/h4-9H,10H2,1-3H3,(H2,21,22,27)
InChIKeyVBZGVXPXHVCTRI-UHFFFAOYSA-N
MW395.43 g/mol
LogP2.93
Rot. Bonds6

About 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide

2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide (PubChem CID 118577017) has the molecular formula C18H19F2N3O3S and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
PubChem CID118577017
Molecular FormulaC18H19F2N3O3S
Molecular Weight395.43 g/mol
Exact Mass395.11
IUPAC Name2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide
SMILESCOc1ccc(N(C)C(=O)CNC(=S)Nc2ccc(F)cc2F)cc1OC
InChIInChI=1S/C18H19F2N3O3S/c1-23(12-5-7-15(25-2)16(9-12)26-3)17(24)10-21-18(27)22-14-6-4-11(19)8-13(14)20/h4-9H,10H2,1-3H3,(H2,21,22,27)
InChIKeyVBZGVXPXHVCTRI-UHFFFAOYSA-N
XLogP2.93
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 52.93
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-difluorophenyl)-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 17297638
N-[2-(2,4-difluoroanilino)-2-oxoethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113000840
tert-butyl N-[2-(3,4-dimethoxy-N-methylanilino)-2-oxoethyl]carbamate
CID 118576972
1-(2,4-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
N-(2,4-difluorophenyl)-3,4-dimethoxybenzamide
CID 966752
1-(2,4-difluorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 2957474
methyl 3-(3,4-dimethoxy-N-methylanilino)-3-oxopropanoate
CID 115174204
N'-(2,4-difluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanediamide
CID 108949762
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649158
N-(2,4-difluorophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110426742
1-N'-(2,4-difluorophenyl)-1-N-[(3,4-dimethoxyphenyl)methyl]cyclopropane-1,1-dicarboxamide
CID 108978471
N'-(2,4-difluorophenyl)-N-(2,4-dimethoxyphenyl)oxamide
CID 44998467

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide?
The IUPAC name of 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide (CID 118577017) is 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide is COc1ccc(N(C)C(=O)CNC(=S)Nc2ccc(F)cc2F)cc1OC.
What is the InChIKey of 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide?
The InChIKey is VBZGVXPXHVCTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3O3S/c1-23(12-5-7-15(25-2)16(9-12)26-3)17(24)10-21-18(27)22-14-6-4-11(19)8-13(14)20/h4-9H,10H2,1-3H3,(H2,21,22,27).
What are the key properties of 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide?
2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide has a molecular weight of 395.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)carbamothioylamino]-N-(3,4-dimethoxyphenyl)-N-methylacetamide is sourced from PubChem (CID 118577017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).