3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide

C16H24N2O2S — CID 43290259

IUPAC3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2S/c17-16(21)13-6-5-7-15(10-13)20-12-14(19)11-18-8-3-1-2-4-9-18/h5-7,10,14,19H,1-4,8-9,11-12H2,(H2,17,21)
InChIKeyTVPXYGOEVGQKCB-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.94
Rot. Bonds6

About 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide

3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide (PubChem CID 43290259) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
PubChem CID43290259
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCC(O)CN2CCCCCC2)c1
InChIInChI=1S/C16H24N2O2S/c17-16(21)13-6-5-7-15(10-13)20-12-14(19)11-18-8-3-1-2-4-9-18/h5-7,10,14,19H,1-4,8-9,11-12H2,(H2,17,21)
InChIKeyTVPXYGOEVGQKCB-UHFFFAOYSA-N
XLogP1.94
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide 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

1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 3133154
3-[2-hydroxy-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propoxy]benzenecarbothioamide
CID 103356216
1-(3-aminophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 43364468
3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
CID 43288773
3-(2,3-dihydroxypropoxy)benzenecarbothioamide
CID 82849718
(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
3-[2-hydroxy-3-(3-methylmorpholin-4-yl)propoxy]benzenecarbothioamide
CID 43542129
(2S)-1-(azocan-1-yl)-3-(3-nitrophenoxy)propan-2-ol
CID 9103497
1-naphthalen-2-yloxy-3-piperidin-1-ylpropan-2-ol chloride
CID 21237702
(2R)-1-naphthalen-2-yloxy-3-pyrrolidin-1-ylpropan-2-ol
CID 754051
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide?
The IUPAC name of 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide (CID 43290259) is 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide?
The canonical SMILES for 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide is NC(=S)c1cccc(OCC(O)CN2CCCCCC2)c1.
What is the InChIKey of 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide?
The InChIKey is TVPXYGOEVGQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c17-16(21)13-6-5-7-15(10-13)20-12-14(19)11-18-8-3-1-2-4-9-18/h5-7,10,14,19H,1-4,8-9,11-12H2,(H2,17,21).
What are the key properties of 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide?
3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepan-1-yl)-2-hydroxypropoxy]benzenecarbothioamide is sourced from PubChem (CID 43290259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).