cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

C23H29F3N4O2S — CID 144744588

IUPACcyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCC.CSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1.N#CN
InChIInChI=1S/C20H21F3N2O2S.C2H6.CH2N2/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23;1-2;2-1-3/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26);1-2H3;2H2
InChIKeyLAIVLNXUVSOPGE-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.20
Rot. Bonds6

About cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide

cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (PubChem CID 144744588) has the molecular formula C23H29F3N4O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Namecyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
PubChem CID144744588
Molecular FormulaC23H29F3N4O2S
Molecular Weight482.57 g/mol
Exact Mass482.20
IUPAC Namecyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
SMILESCC.CSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1.N#CN
InChIInChI=1S/C20H21F3N2O2S.C2H6.CH2N2/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23;1-2;2-1-3/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26);1-2H3;2H2
InChIKeyLAIVLNXUVSOPGE-UHFFFAOYSA-N
XLogP5.20
TPSA108.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123790191
2-N-[1-(N-cyano-S-methylsulfinimidoyl)propan-2-yl]-3-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 123270019
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
3-chloro-N-[2-methyl-6-[[(2S)-1-methylsulfanylpropan-2-yl]carbamoyl]phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 174993762
3-[[2-[3-(butan-2-ylcarbamoyl)anilino]-2-oxoethyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54844325
4-methyl-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 110860828
2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 17474009
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
6-methyl-4-oxo-N-[3-(trifluoromethyl)phenyl]-1H-pyridine-3-carboxamide
CID 110860870
1-N-[2-[[3,5-bis(fluoromethyl)pyrazol-1-yl]methyl]-4-methylpyrimidin-5-yl]-3-methyl-2-N-[(2S)-1-methylsulfanylpropan-2-yl]benzene-1,2-dicarboxamide
CID 70793679
3-methyl-N-[3-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 7900704
4-methyl-1-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 68505609

Frequently Asked Questions

What is the IUPAC name of cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The IUPAC name of cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide (CID 144744588) is cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The canonical SMILES for cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is CC.CSCC(C)NC(=O)c1c(C)cccc1C(=O)Nc1cccc(C(F)(F)F)c1.N#CN.
What is the InChIKey of cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
The InChIKey is LAIVLNXUVSOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2S.C2H6.CH2N2/c1-12-6-4-9-16(17(12)19(27)24-13(2)11-28-3)18(26)25-15-8-5-7-14(10-15)20(21,22)23;1-2;2-1-3/h4-10,13H,11H2,1-3H3,(H,24,27)(H,25,26);1-2H3;2H2.
What are the key properties of cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide?
cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide has a molecular weight of 482.57 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanamide;ethane;3-methyl-2-N-(1-methylsulfanylpropan-2-yl)-1-N-[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 144744588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).