2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide

C16H24N2O2S — CID 114678664

IUPAC2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1CN(CCCOc2ccccc2C(N)=S)CCC1O
InChIInChI=1S/C16H24N2O2S/c1-12-11-18(9-7-14(12)19)8-4-10-20-15-6-3-2-5-13(15)16(17)21/h2-3,5-6,12,14,19H,4,7-11H2,1H3,(H2,17,21)
InChIKeyXPKGNNSRAYTCKE-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.79
Rot. Bonds6

About 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide

2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide (PubChem CID 114678664) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
PubChem CID114678664
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
SMILESCC1CN(CCCOc2ccccc2C(N)=S)CCC1O
InChIInChI=1S/C16H24N2O2S/c1-12-11-18(9-7-14(12)19)8-4-10-20-15-6-3-2-5-13(15)16(17)21/h2-3,5-6,12,14,19H,4,7-11H2,1H3,(H2,17,21)
InChIKeyXPKGNNSRAYTCKE-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
CID 83227479
2-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 102957824
1-[3-(3,5-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681512
1-[3-(3,4-dimethylphenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681284
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide (CID 114678664) is 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide is CC1CN(CCCOc2ccccc2C(N)=S)CCC1O.
What is the InChIKey of 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide?
The InChIKey is XPKGNNSRAYTCKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-12-11-18(9-7-14(12)19)8-4-10-20-15-6-3-2-5-13(15)16(17)21/h2-3,5-6,12,14,19H,4,7-11H2,1H3,(H2,17,21).
What are the key properties of 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide?
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide is sourced from PubChem (CID 114678664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).