2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide

C16H24N2O2S — CID 43290553

IUPAC2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C16H24N2O2S/c17-16(21)14-4-1-2-5-15(14)20-11-3-8-18-9-6-13(12-19)7-10-18/h1-2,4-5,13,19H,3,6-12H2,(H2,17,21)
InChIKeyLXCCXMGWQCBZGO-UHFFFAOYSA-N
MW308.45 g/mol
LogP1.79
Rot. Bonds7

About 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide

2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide (PubChem CID 43290553) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
PubChem CID43290553
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCCN1CCC(CO)CC1
InChIInChI=1S/C16H24N2O2S/c17-16(21)14-4-1-2-5-15(14)20-11-3-8-18-9-6-13(12-19)7-10-18/h1-2,4-5,13,19H,3,6-12H2,(H2,17,21)
InChIKeyLXCCXMGWQCBZGO-UHFFFAOYSA-N
XLogP1.79
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
2-[3-(4-hydroxy-3-methylpiperidin-1-yl)propoxy]benzenecarbothioamide
CID 114678664
2-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethoxy]benzenecarbothioamide
CID 43246300
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[3-(4-methyl-3-oxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 64695287
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
2-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880001
2-[2-(2-ethyl-5-methylpyrrolidin-1-yl)ethoxy]benzenecarbothioamide
CID 83227479
2-nonoxybenzenecarbothioamide
CID 43129448
2-hexoxybenzenecarbothioamide
CID 22684505
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide?
The IUPAC name of 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide (CID 43290553) is 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide?
The canonical SMILES for 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCCN1CCC(CO)CC1.
What is the InChIKey of 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide?
The InChIKey is LXCCXMGWQCBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c17-16(21)14-4-1-2-5-15(14)20-11-3-8-18-9-6-13(12-19)7-10-18/h1-2,4-5,13,19H,3,6-12H2,(H2,17,21).
What are the key properties of 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide?
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide is sourced from PubChem (CID 43290553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).