2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

C13H18N2O3S2 — CID 43246304

IUPAC2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCC(CO)CC1
InChIInChI=1S/C13H18N2O3S2/c14-13(19)11-3-1-2-4-12(11)20(17,18)15-7-5-10(9-16)6-8-15/h1-4,10,16H,5-9H2,(H2,14,19)
InChIKeyYDSXIBDPQTVBJB-UHFFFAOYSA-N
MW314.43 g/mol
LogP0.71
Rot. Bonds4

About 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide

2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (PubChem CID 43246304) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
PubChem CID43246304
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCC(CO)CC1
InChIInChI=1S/C13H18N2O3S2/c14-13(19)11-3-1-2-4-12(11)20(17,18)15-7-5-10(9-16)6-8-15/h1-4,10,16H,5-9H2,(H2,14,19)
InChIKeyYDSXIBDPQTVBJB-UHFFFAOYSA-N
XLogP0.71
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide (CID 43246304) is 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)N1CCC(CO)CC1.
What is the InChIKey of 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
The InChIKey is YDSXIBDPQTVBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c14-13(19)11-3-1-2-4-12(11)20(17,18)15-7-5-10(9-16)6-8-15/h1-4,10,16H,5-9H2,(H2,14,19).
What are the key properties of 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide?
2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide has a molecular weight of 314.43 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 43246304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).