S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate

C19H24N2OS — CID 12656517

IUPACS-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
SMILESCC(=O)SC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H24N2OS/c1-14(22)23-19(15-6-10-17(11-7-15)20(2)3)16-8-12-18(13-9-16)21(4)5/h6-13,19H,1-5H3
InChIKeyHOOIRIUKZITVRO-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.19
Rot. Bonds5

About S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate

S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate (PubChem CID 12656517) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
PubChem CID12656517
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC NameS-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate
SMILESCC(=O)SC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C19H24N2OS/c1-14(22)23-19(15-6-10-17(11-7-15)20(2)3)16-8-12-18(13-9-16)21(4)5/h6-13,19H,1-5H3
InChIKeyHOOIRIUKZITVRO-UHFFFAOYSA-N
XLogP4.19
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[bis(4-methylphenyl)methyl] ethanethioate
CID 12656516
1-chloro-1-[4-(dimethylamino)phenyl]propan-2-one
CID 82161718
4-[3-[4-(dimethylamino)phenyl]butan-2-yl]-N,N-dimethylaniline
CID 101124306
N-[2-amino-1-[4-(dimethylamino)phenyl]-2-sulfanylideneethyl]-N-methylacetamide
CID 82122665
(2S)-2-amino-2-[4-(dimethylamino)phenyl]acetic acid
CID 7022656
2,4-bis[4-(dimethylamino)phenyl]-1,1,5,5-tetrahydroxypentan-3-one
CID 174873775
2-bromo-2-[4-(dimethylamino)phenyl]acetic acid
CID 20558335
2-[1-[4-(dimethylamino)phenyl]ethylamino]propanamide
CID 43777083
(2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylpent-3-enal
CID 102265565
(3R)-3-[4-(dimethylamino)phenyl]-3-hydroxypropanoic acid
CID 95440369
1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone
CID 46233084
methyl 2-bromo-2-[4-(dimethylamino)phenyl]acetate
CID 58583827

Frequently Asked Questions

What is the IUPAC name of S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate?
The IUPAC name of S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate (CID 12656517) is S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate.
What is the SMILES notation for S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate?
The canonical SMILES for S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate is CC(=O)SC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1.
What is the InChIKey of S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate?
The InChIKey is HOOIRIUKZITVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-14(22)23-19(15-6-10-17(11-7-15)20(2)3)16-8-12-18(13-9-16)21(4)5/h6-13,19H,1-5H3.
What are the key properties of S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate?
S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate has a molecular weight of 328.48 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[bis[4-(dimethylamino)phenyl]methyl] ethanethioate is sourced from PubChem (CID 12656517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).