3-[N-(oxan-3-yl)anilino]propanethioamide

C14H20N2OS — CID 107134682

IUPAC3-[N-(oxan-3-yl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)C1CCCOC1
InChIInChI=1S/C14H20N2OS/c15-14(18)8-9-16(12-5-2-1-3-6-12)13-7-4-10-17-11-13/h1-3,5-6,13H,4,7-11H2,(H2,15,18)
InChIKeyMXDFBZVTVZCEFI-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.35
Rot. Bonds5

About 3-[N-(oxan-3-yl)anilino]propanethioamide

3-[N-(oxan-3-yl)anilino]propanethioamide (PubChem CID 107134682) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 3-[N-(oxan-3-yl)anilino]propanethioamide.

Molecular Properties

Compound Name3-[N-(oxan-3-yl)anilino]propanethioamide
PubChem CID107134682
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name3-[N-(oxan-3-yl)anilino]propanethioamide
SMILESNC(=S)CCN(c1ccccc1)C1CCCOC1
InChIInChI=1S/C14H20N2OS/c15-14(18)8-9-16(12-5-2-1-3-6-12)13-7-4-10-17-11-13/h1-3,5-6,13H,4,7-11H2,(H2,15,18)
InChIKeyMXDFBZVTVZCEFI-UHFFFAOYSA-N
XLogP2.35
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[N-(oxan-3-yl)anilino]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Morpholin-4-yl)aniline
CID 847768
Benzenamine, 4-(4-morpholinyl)-
CID 75655
N-phenylmorpholine-4-carbothioamide
CID 668271
N-[2-(morpholin-4-yl)ethyl]aniline
CID 2737013
1-(3-Fluorophenyl)-3-[3-(morpholin-4-yl)propyl]thiourea
CID 2244109
O-[2-(dimethylamino)ethyl] N-phenylcarbamothioate
CID 13171480
Phenylthio-carbamic acid O-(2-(diethylamino)ethyl) ester, hydrochloride
CID 3033562
4-(2-Methylmorpholin-4-YL)aniline
CID 16775103
4-(2,6-Dimethylmorpholino)aniline
CID 2794566
[(4-Fluorophenyl)amino][(3-morpholin-4-ylpropyl)amino]methane-1-thione
CID 2171209
N-ethyl-4-(morpholin-4-yl)aniline
CID 15764276
N-[3-(morpholin-4-yl)propyl]aniline
CID 59526603

Frequently Asked Questions

What is the IUPAC name of 3-[N-(oxan-3-yl)anilino]propanethioamide?
The IUPAC name of 3-[N-(oxan-3-yl)anilino]propanethioamide (CID 107134682) is 3-[N-(oxan-3-yl)anilino]propanethioamide.
What is the SMILES notation for 3-[N-(oxan-3-yl)anilino]propanethioamide?
The canonical SMILES for 3-[N-(oxan-3-yl)anilino]propanethioamide is NC(=S)CCN(c1ccccc1)C1CCCOC1.
What is the InChIKey of 3-[N-(oxan-3-yl)anilino]propanethioamide?
The InChIKey is MXDFBZVTVZCEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c15-14(18)8-9-16(12-5-2-1-3-6-12)13-7-4-10-17-11-13/h1-3,5-6,13H,4,7-11H2,(H2,15,18).
What are the key properties of 3-[N-(oxan-3-yl)anilino]propanethioamide?
3-[N-(oxan-3-yl)anilino]propanethioamide has a molecular weight of 264.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(oxan-3-yl)anilino]propanethioamide is sourced from PubChem (CID 107134682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).