N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine

C18H24N2O2S — CID 2377001

IUPACN,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
SMILESCCOc1ccc(NC(Nc2ccc(OCC)cc2)SC)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-21-16-10-6-14(7-11-16)19-18(23-3)20-15-8-12-17(13-9-15)22-5-2/h6-13,18-20H,4-5H2,1-3H3
InChIKeyUMDSMGBSMYHCQL-UHFFFAOYSA-N
MW332.47 g/mol
LogP4.65
Rot. Bonds9

About N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine

N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine (PubChem CID 2377001) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine.

Molecular Properties

Compound NameN,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
PubChem CID2377001
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine
SMILESCCOc1ccc(NC(Nc2ccc(OCC)cc2)SC)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-21-16-10-6-14(7-11-16)19-18(23-3)20-15-8-12-17(13-9-15)22-5-2/h6-13,18-20H,4-5H2,1-3H3
InChIKeyUMDSMGBSMYHCQL-UHFFFAOYSA-N
XLogP4.65
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N,4-N-bis(4-ethoxyphenyl)benzene-1,4-diamine
CID 139791472
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
3-N-(4-ethoxyphenyl)butane-1,3-diamine
CID 117027044
2-(4-ethoxyanilino)-N-methylpropanamide
CID 43085866
(2S)-1-(4-ethoxyanilino)-3-[(2R)-3-(4-ethoxyanilino)-2-hydroxypropyl]sulfanylpropan-2-ol
CID 7230989
methyl N-(4-ethoxyphenyl)carbamodithioate
CID 3032585
N-[1-(4-ethoxyphenyl)ethyl]-4-ethylaniline
CID 43093553
4-(4-ethoxyphenyl)-N-methylaniline
CID 83643476
4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
CID 53426653
N-butan-2-yl-4-ethoxyaniline;2-hydroxyacetic acid
CID 67636325
bis(4-ethoxyphenyl)phosphinous acid
CID 138526772
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-ethoxyaniline
CID 43757906

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine?
The IUPAC name of N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine (CID 2377001) is N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine.
What is the SMILES notation for N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine?
The canonical SMILES for N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine is CCOc1ccc(NC(Nc2ccc(OCC)cc2)SC)cc1.
What is the InChIKey of N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine?
The InChIKey is UMDSMGBSMYHCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-21-16-10-6-14(7-11-16)19-18(23-3)20-15-8-12-17(13-9-15)22-5-2/h6-13,18-20H,4-5H2,1-3H3.
What are the key properties of N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine?
N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine has a molecular weight of 332.47 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-ethoxyphenyl)-1-methylsulfanylmethanediamine is sourced from PubChem (CID 2377001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).