N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide

C16H25NO3S — CID 90160053

IUPACN,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide
SMILESCCOC(C)N(C(=O)c1ccc(SC)cc1)C(C)OCC
InChIInChI=1S/C16H25NO3S/c1-6-19-12(3)17(13(4)20-7-2)16(18)14-8-10-15(21-5)11-9-14/h8-13H,6-7H2,1-5H3
InChIKeyXCZQJMFEFNNVNJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.62
Rot. Bonds8

About N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide

N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide (PubChem CID 90160053) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide.

Molecular Properties

Compound NameN,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide
PubChem CID90160053
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide
SMILESCCOC(C)N(C(=O)c1ccc(SC)cc1)C(C)OCC
InChIInChI=1S/C16H25NO3S/c1-6-19-12(3)17(13(4)20-7-2)16(18)14-8-10-15(21-5)11-9-14/h8-13H,6-7H2,1-5H3
InChIKeyXCZQJMFEFNNVNJ-UHFFFAOYSA-N
XLogP3.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293
butan-2-yl 4-methylsulfanylbenzoate
CID 91724987
N-[2-(diethylamino)-2-oxoethyl]-N-methyl-4-methylsulfanylbenzamide
CID 78816760
methyl 2-[ethyl-(4-methylsulfanylbenzoyl)amino]acetate
CID 54979363
N-(azetidin-3-yl)-N-methyl-4-methylsulfanylbenzamide
CID 79218052
2-ethyl-1-(4-methylsulfanylphenyl)butan-1-one
CID 82165003
2-(4-methylpentan-2-yloxy)-1-(4-methylsulfanylphenyl)ethanone
CID 43799096
2-[cyclopropyl-(4-methylsulfanylbenzoyl)amino]acetic acid
CID 54946184
N-(3-aminobutyl)-4-methylsulfanylbenzamide
CID 54425720
3-[tert-butyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825288
2-[ethyl(2-methylpropyl)amino]-1-(4-methylsulfanylphenyl)ethanone
CID 43795913
3-[methyl-(4-methylsulfanylbenzoyl)amino]propanoic acid
CID 60989458

Frequently Asked Questions

What is the IUPAC name of N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide?
The IUPAC name of N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide (CID 90160053) is N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide.
What is the SMILES notation for N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide?
The canonical SMILES for N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide is CCOC(C)N(C(=O)c1ccc(SC)cc1)C(C)OCC.
What is the InChIKey of N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide?
The InChIKey is XCZQJMFEFNNVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-6-19-12(3)17(13(4)20-7-2)16(18)14-8-10-15(21-5)11-9-14/h8-13H,6-7H2,1-5H3.
What are the key properties of N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide?
N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide has a molecular weight of 311.45 g/mol, XLogP of 3.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-ethoxyethyl)-4-methylsulfanylbenzamide is sourced from PubChem (CID 90160053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).