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

C16H15F2N3OS — CID 19649158

IUPACN-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H15F2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23)
InChIKeyOJSZSZAZWWSSMI-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.76
Rot. Bonds3

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

N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide (PubChem CID 19649158) has the molecular formula C16H15F2N3OS and a molecular weight of 335.38 g/mol. Its IUPAC name is N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
PubChem CID19649158
Molecular FormulaC16H15F2N3OS
Molecular Weight335.38 g/mol
Exact Mass335.09
IUPAC NameN-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C16H15F2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23)
InChIKeyOJSZSZAZWWSSMI-UHFFFAOYSA-N
XLogP3.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(2,4-dichlorophenyl)carbamothioylamino]phenyl]-N-methylacetamide
CID 19649161
N-methyl-N-[4-(phenylcarbamothioylamino)phenyl]acetamide
CID 870312
1-(4-bromophenyl)-3-(2,4-difluorophenyl)thiourea
CID 683119
N-(2,4-difluorophenyl)-N'-(4-hydroxyphenyl)-N'-methyloxamide
CID 108528497
propan-2-yl 4-[(2,4-difluorophenyl)carbamothioylamino]benzoate
CID 17298800
N-[4-(diethylamino)phenyl]-N'-(2,4-difluorophenyl)oxamide
CID 108530640
1-(4-aminophenyl)-3-(2,4-difluorophenyl)-1-methylurea
CID 43288470
N-[4-[acetyl(methyl)amino]phenyl]-2-bromo-5-fluorobenzamide
CID 51127237
1-[4-(diethylamino)phenyl]-3-(2,4-difluorophenyl)urea
CID 970808
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
2-[[2-(2,4-difluoroanilino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253283
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1014380

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide (CID 19649158) is N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(NC(=S)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
The InChIKey is OJSZSZAZWWSSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3OS/c1-10(22)21(2)13-6-4-12(5-7-13)19-16(23)20-15-8-3-11(17)9-14(15)18/h3-9H,1-2H3,(H2,19,20,23).
What are the key properties of N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide?
N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide has a molecular weight of 335.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,4-difluorophenyl)carbamothioylamino]phenyl]-N-methylacetamide is sourced from PubChem (CID 19649158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).