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

C14H20N2O3S2 — CID 61407453

IUPAC4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)N2CCCCC2CO)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)12-6-4-11(5-7-12)10-21(18,19)16-8-2-1-3-13(16)9-17/h4-7,13,17H,1-3,8-10H2,(H2,15,20)
InChIKeyXBHOPANNJTYDSN-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.00
Rot. Bonds5

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

4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide (PubChem CID 61407453) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
PubChem CID61407453
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC Name4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CS(=O)(=O)N2CCCCC2CO)cc1
InChIInChI=1S/C14H20N2O3S2/c15-14(20)12-6-4-11(5-7-12)10-21(18,19)16-8-2-1-3-13(16)9-17/h4-7,13,17H,1-3,8-10H2,(H2,15,20)
InChIKeyXBHOPANNJTYDSN-UHFFFAOYSA-N
XLogP1.00
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.00
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 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide?
The IUPAC name of 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide (CID 61407453) is 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide?
The canonical SMILES for 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide is NC(=S)c1ccc(CS(=O)(=O)N2CCCCC2CO)cc1.
What is the InChIKey of 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide?
The InChIKey is XBHOPANNJTYDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c15-14(20)12-6-4-11(5-7-12)10-21(18,19)16-8-2-1-3-13(16)9-17/h4-7,13,17H,1-3,8-10H2,(H2,15,20).
What are the key properties of 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide?
4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide has a molecular weight of 328.46 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)piperidin-1-yl]sulfonylmethyl]benzenecarbothioamide is sourced from PubChem (CID 61407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).