S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane

C20H27N3O3S — CID 142876359

IUPACS-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane
SMILESCC.NSC(=O)c1ccc(Oc2ccc(CCN3CCOCC3)cc2)nc1
InChIInChI=1S/C18H21N3O3S.C2H6/c19-25-18(22)15-3-6-17(20-13-15)24-16-4-1-14(2-5-16)7-8-21-9-11-23-12-10-21;1-2/h1-6,13H,7-12,19H2;1-2H3
InChIKeyWXPDSUPTHUMESV-UHFFFAOYSA-N
MW389.52 g/mol
LogP3.52
Rot. Bonds6

About S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane

S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane (PubChem CID 142876359) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane.

Molecular Properties

Compound NameS-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane
PubChem CID142876359
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC NameS-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane
SMILESCC.NSC(=O)c1ccc(Oc2ccc(CCN3CCOCC3)cc2)nc1
InChIInChI=1S/C18H21N3O3S.C2H6/c19-25-18(22)15-3-6-17(20-13-15)24-16-4-1-14(2-5-16)7-8-21-9-11-23-12-10-21;1-2/h1-6,13H,7-12,19H2;1-2H3
InChIKeyWXPDSUPTHUMESV-UHFFFAOYSA-N
XLogP3.52
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

6-[4-[2-(4-benzhydrylpiperidin-1-yl)ethyl]phenoxy]pyridine-3-carboxamide
CID 59729978
6-(4-pentylphenoxy)pyridine-3-carboxamide
CID 142415252
6-methoxy-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide
CID 47126571
6-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91553748
N-methyl-4-[4-(2-morpholin-4-ylethyl)phenyl]benzamide
CID 71133573
(5-ethyl-2-pyridinyl) 5-morpholin-4-ylpentyl carbonate
CID 70517041
6-[4-(2-oxopropyl)phenoxy]pyridine-3-carboxamide
CID 22087205
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066
methyl 2-[4-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)oxy]phenyl]acetate
CID 18095375
ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carboxylic acid
CID 61305130
1-[4-[[4-(2-morpholin-4-ylethyl)phenyl]methoxy]thiophen-3-yl]ethanone
CID 175493437

Frequently Asked Questions

What is the IUPAC name of S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane?
The IUPAC name of S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane (CID 142876359) is S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane.
What is the SMILES notation for S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane?
The canonical SMILES for S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane is CC.NSC(=O)c1ccc(Oc2ccc(CCN3CCOCC3)cc2)nc1.
What is the InChIKey of S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane?
The InChIKey is WXPDSUPTHUMESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S.C2H6/c19-25-18(22)15-3-6-17(20-13-15)24-16-4-1-14(2-5-16)7-8-21-9-11-23-12-10-21;1-2/h1-6,13H,7-12,19H2;1-2H3.
What are the key properties of S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane?
S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane has a molecular weight of 389.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-amino 6-[4-(2-morpholin-4-ylethyl)phenoxy]pyridine-3-carbothioate;ethane is sourced from PubChem (CID 142876359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).