N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide

C16H22N2OS — CID 88865469

IUPACN-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1/N=C/C=S
InChIInChI=1S/C16H22N2OS/c1-11-6-7-13(10-18-15(19)16(3,4)5)12(2)14(11)17-8-9-20/h6-9H,10H2,1-5H3,(H,18,19)/b17-8+
InChIKeyIXZPVDIXRNLZMT-CAOOACKPSA-N
MW290.43 g/mol
LogP3.67
Rot. Bonds4

About N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide

N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 88865469) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID88865469
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC NameN-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1ccc(CNC(=O)C(C)(C)C)c(C)c1/N=C/C=S
InChIInChI=1S/C16H22N2OS/c1-11-6-7-13(10-18-15(19)16(3,4)5)12(2)14(11)17-8-9-20/h6-9H,10H2,1-5H3,(H,18,19)/b17-8+
InChIKeyIXZPVDIXRNLZMT-CAOOACKPSA-N
XLogP3.67
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-dimethylphenyl] thiocyanate
CID 88565947
2,6-dimethyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 90019133
2,2-dimethyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 112725782
N-[(2-formyl-4-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 14713110
2,6-dichloro-3-[(2,2-dimethylpropanoylamino)methyl]benzoic acid
CID 58483267
N-[[4-chloro-3-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]-2-fluorophenyl]methyl]-2,2-dimethylpropanamide
CID 123738967
2,2-dimethyl-N-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]propanamide
CID 110444704
N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
N'-[(2,3,4-trimethylphenyl)methyl]oxamide
CID 115191898
[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluorophenyl] thiocyanate
CID 88538964
N-[[4-(4,4-dimethyl-3-oxopentyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 158144482
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994

Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide (CID 88865469) is N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide is Cc1ccc(CNC(=O)C(C)(C)C)c(C)c1/N=C/C=S.
What is the InChIKey of N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is IXZPVDIXRNLZMT-CAOOACKPSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11-6-7-13(10-18-15(19)16(3,4)5)12(2)14(11)17-8-9-20/h6-9H,10H2,1-5H3,(H,18,19)/b17-8+.
What are the key properties of N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide?
N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 290.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dimethyl-3-(2-sulfanylideneethylideneamino)phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 88865469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).