4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide

C22H21FN4O2S — CID 146770932

IUPAC4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(=O)NC)c(F)c2)C2(C(C)=O)CC2)cc1C
InChIInChI=1S/C22H21FN4O2S/c1-13-11-15(5-8-19(13)24-3)26-21(30)27(22(9-10-22)14(2)28)16-6-7-17(18(23)12-16)20(29)25-4/h5-8,11-12H,9-10H2,1-2,4H3,(H,25,29)(H,26,30)
InChIKeyRRPUKOXUIAHTGM-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.37
Rot. Bonds5

About 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide

4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide (PubChem CID 146770932) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide
PubChem CID146770932
Molecular FormulaC22H21FN4O2S
Molecular Weight424.50 g/mol
Exact Mass424.14
IUPAC Name4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide
SMILES[C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(=O)NC)c(F)c2)C2(C(C)=O)CC2)cc1C
InChIInChI=1S/C22H21FN4O2S/c1-13-11-15(5-8-19(13)24-3)26-21(30)27(22(9-10-22)14(2)28)16-6-7-17(18(23)12-16)20(29)25-4/h5-8,11-12H,9-10H2,1-2,4H3,(H,25,29)(H,26,30)
InChIKeyRRPUKOXUIAHTGM-UHFFFAOYSA-N
XLogP4.37
TPSA65.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1-dimethylcyclohexane;2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-4-oxo-2-sulfanylideneimidazolidin-1-yl]-N-methylbenzamide
CID 158549831
2-fluoro-4-[(1-isocyanocyclopentyl)amino]-N-methylbenzamide
CID 123687017
2-fluoro-4-[3-(4-isocyano-3-methylphenyl)-7,7,9,9-tetramethyl-4-oxo-2-sulfanylidene-1,3-diazaspiro[4.5]decan-1-yl]-N-methylbenzamide
CID 158329778
carbon dioxide;5-[(4-isocyano-3-methylphenyl)carbamothioyl-propan-2-ylamino]pyridine-2-carboxamide
CID 162189907
2-fluoro-4-[(2R)-2-hydroxy-3-[(5-isocyano-4-methyl-2-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 159677916
2-fluoro-4-[2-hydroxy-3-[(6-isocyano-5-methyl-3-pyridinyl)amino]-2-methyl-3-oxopropyl]sulfonyl-N-methylbenzamide
CID 149020761
4-[[(6-cyano-5-methyl-3-pyridinyl)-methylcarbamothioyl]-(1-formylcyclobutyl)amino]-2-fluoro-N-(4-fluorophenyl)benzamide
CID 135293065
N-(4-isocyano-3-methylphenyl)-3-methyl-5-(trifluoromethyl)-2,4-dihydropyrrole-3-carboxamide
CID 167577383
4-[[1-[[4-cyano-3-(trifluoromethyl)phenyl]-methylcarbamoyl]cyclobutyl]-methanethioylamino]-2-fluoro-N-methylbenzamide
CID 143332685
2-fluoro-N-methyl-4-[[1-(oxomethyl)cyclobutyl]amino]benzamide;yttrium
CID 153370073
N-(3,4-dimethylphenyl)-2,3,4-trimethylbenzamide
CID 163590509
2-fluoro-4-[7-(6-isocyano-5-methyl-3-pyridinyl)-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide;7-(6-isocyano-5-methyl-3-pyridinyl)-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-one
CID 162070205

Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide?
The IUPAC name of 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide (CID 146770932) is 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide?
The canonical SMILES for 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide is [C-]#[N+]c1ccc(NC(=S)N(c2ccc(C(=O)NC)c(F)c2)C2(C(C)=O)CC2)cc1C.
What is the InChIKey of 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide?
The InChIKey is RRPUKOXUIAHTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-13-11-15(5-8-19(13)24-3)26-21(30)27(22(9-10-22)14(2)28)16-6-7-17(18(23)12-16)20(29)25-4/h5-8,11-12H,9-10H2,1-2,4H3,(H,25,29)(H,26,30).
What are the key properties of 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide?
4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide has a molecular weight of 424.50 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylcyclopropyl)-[(4-isocyano-3-methylphenyl)carbamothioyl]amino]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 146770932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).