2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide

C11H15N3O2S — CID 54908353

IUPAC2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1NCC1COCCO1
InChIInChI=1S/C11H15N3O2S/c12-10(17)9-2-1-3-13-11(9)14-6-8-7-15-4-5-16-8/h1-3,8H,4-7H2,(H2,12,17)(H,13,14)
InChIKeyLZUNDELZHOJVRP-UHFFFAOYSA-N
MW253.33 g/mol
LogP0.54
Rot. Bonds4

About 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide

2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide (PubChem CID 54908353) has the molecular formula C11H15N3O2S and a molecular weight of 253.33 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
PubChem CID54908353
Molecular FormulaC11H15N3O2S
Molecular Weight253.33 g/mol
Exact Mass253.09
IUPAC Name2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1cccnc1NCC1COCCO1
InChIInChI=1S/C11H15N3O2S/c12-10(17)9-2-1-3-13-11(9)14-6-8-7-15-4-5-16-8/h1-3,8H,4-7H2,(H2,12,17)(H,13,14)
InChIKeyLZUNDELZHOJVRP-UHFFFAOYSA-N
XLogP0.54
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-3-pyridin-2-ylthiourea
CID 1854097
1-(2-Methoxyethyl)-3-(3-methylpyridin-2-yl)thiourea
CID 2239331
[2-(Morpholin-4-yl)pyridin-4-yl]methanamine
CID 7537568
(2-(Morpholin-4-yl)pyridin-3-yl)methanamine
CID 16790303
5-(Morpholin-4-ylmethyl)pyridin-2-amine
CID 57867515
N-[2-(4-morpholinyl)ethyl]-5-(trifluoromethyl)-2-pyridinamine
CID 2990720
1-(2-(2-(Benzyl(methyl)amino)ethoxy)ethyl)-3-(pyridin-2-yl)thiourea
CID 46889788
(6-(Morpholin-4-yl)pyridin-3-yl)methanamine
CID 16227380
[6-(Morpholin-4-yl)pyridin-3-yl]methanamine dihydrochloride
CID 45792229
N-(oxolan-2-ylmethyl)-5-(trifluoromethyl)pyridin-2-amine
CID 2990775
2,6-Dimethyl-4-[5-(trifluoromethyl)pyridin-2-yl]morpholine
CID 4342950
3-methyl-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]butanamide
CID 18139615

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide (CID 54908353) is 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide is NC(=S)c1cccnc1NCC1COCCO1.
What is the InChIKey of 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide?
The InChIKey is LZUNDELZHOJVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S/c12-10(17)9-2-1-3-13-11(9)14-6-8-7-15-4-5-16-8/h1-3,8H,4-7H2,(H2,12,17)(H,13,14).
What are the key properties of 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide?
2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide has a molecular weight of 253.33 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-ylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 54908353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).