2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide

C12H16N2O4S2 — CID 81202964

IUPAC2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCOC(CO)C1
InChIInChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(16,17)14-5-6-18-9(7-14)8-15/h1-4,9,15H,5-8H2,(H2,13,19)
InChIKeyIWTGRQLAKGPPKM-UHFFFAOYSA-N
MW316.40 g/mol
LogP-0.30
Rot. Bonds4

About 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide

2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide (PubChem CID 81202964) has the molecular formula C12H16N2O4S2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
PubChem CID81202964
Molecular FormulaC12H16N2O4S2
Molecular Weight316.40 g/mol
Exact Mass316.06
IUPAC Name2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide
SMILESNC(=S)c1ccccc1S(=O)(=O)N1CCOC(CO)C1
InChIInChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(16,17)14-5-6-18-9(7-14)8-15/h1-4,9,15H,5-8H2,(H2,13,19)
InChIKeyIWTGRQLAKGPPKM-UHFFFAOYSA-N
XLogP-0.30
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 43246304
2-(2,6-dimethylmorpholin-4-yl)sulfonylbenzenecarbothioamide
CID 43093710
[4-(4-amino-2-chlorophenyl)sulfonylmorpholin-2-yl]methanol
CID 81206052
[4-[[2-(methylamino)-3-pyridinyl]sulfonyl]morpholin-2-yl]methanol
CID 81213010
[4-(2,4-dibromophenyl)sulfonylmorpholin-2-yl]methanol
CID 81219809
[4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]morpholin-2-yl]methanol
CID 81208839
3-[2-(hydroxymethyl)morpholin-4-yl]sulfonyl-1H-pyridin-4-one
CID 81208935
2-(4-methylpiperidin-1-yl)sulfonylbenzenecarbothioamide
CID 24690272
2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylethanethioamide
CID 81203136
2-(4-ethylpiperazin-1-yl)sulfonylbenzenecarbothioamide
CID 29278925
2-[2-(hydroxymethyl)piperidin-1-yl]sulfonylbenzenecarbothioamide
CID 61407406
[4-(5-amino-4-bromo-2-methylphenyl)sulfonylmorpholin-2-yl]methanol
CID 114625968

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide?
The IUPAC name of 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide (CID 81202964) is 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide.
What is the SMILES notation for 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide?
The canonical SMILES for 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide is NC(=S)c1ccccc1S(=O)(=O)N1CCOC(CO)C1.
What is the InChIKey of 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide?
The InChIKey is IWTGRQLAKGPPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S2/c13-12(19)10-3-1-2-4-11(10)20(16,17)14-5-6-18-9(7-14)8-15/h1-4,9,15H,5-8H2,(H2,13,19).
What are the key properties of 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide?
2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide has a molecular weight of 316.40 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)morpholin-4-yl]sulfonylbenzenecarbothioamide is sourced from PubChem (CID 81202964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).