N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide

C17H18FN3OS — CID 8790825

IUPACN-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-11-4-3-5-12(2)16(11)21-15(22)10-19-17(23)20-14-8-6-13(18)7-9-14/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyMCBPSKOPYDGWIE-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.37
Rot. Bonds4

About N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide

N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide (PubChem CID 8790825) has the molecular formula C17H18FN3OS and a molecular weight of 331.42 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
PubChem CID8790825
Molecular FormulaC17H18FN3OS
Molecular Weight331.42 g/mol
Exact Mass331.12
IUPAC NameN-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
SMILESCc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C17H18FN3OS/c1-11-4-3-5-12(2)16(11)21-15(22)10-19-17(23)20-14-8-6-13(18)7-9-14/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23)
InChIKeyMCBPSKOPYDGWIE-UHFFFAOYSA-N
XLogP3.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790864
N-(2,6-dimethylphenyl)-2-(methylcarbamothioylamino)acetamide
CID 8790815
N-(2,6-dimethylphenyl)-2-[[2-[(4-fluorophenyl)methyl-methylamino]acetyl]amino]acetamide
CID 9251811
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]acetamide
CID 17472251
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
2-[2-(dimethylamino)ethylcarbamothioylamino]-N-(2,6-dimethylphenyl)acetamide
CID 8790877
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
CID 20787802
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-[(4-fluorophenyl)sulfamoyl]benzamide
CID 27760581
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]propanamide
CID 40918629
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-phenylacetamide
CID 7676704
2-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-fluorophenyl)acetamide
CID 9435957

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide (CID 8790825) is N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide is Cc1cccc(C)c1NC(=O)CNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide?
The InChIKey is MCBPSKOPYDGWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS/c1-11-4-3-5-12(2)16(11)21-15(22)10-19-17(23)20-14-8-6-13(18)7-9-14/h3-9H,10H2,1-2H3,(H,21,22)(H2,19,20,23).
What are the key properties of N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide?
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide has a molecular weight of 331.42 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide is sourced from PubChem (CID 8790825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).