3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide

C13H16N2O3S — CID 81203400

IUPAC3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O3S/c14-12(19)9-2-1-3-10(6-9)13(17)15-4-5-18-11(7-15)8-16/h1-3,6,11,16H,4-5,7-8H2,(H2,14,19)
InChIKeyLHDBQNUOGXYIRQ-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.15
Rot. Bonds3

About 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide

3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide (PubChem CID 81203400) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide
PubChem CID81203400
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(C(=O)N2CCOC(CO)C2)c1
InChIInChI=1S/C13H16N2O3S/c14-12(19)9-2-1-3-10(6-9)13(17)15-4-5-18-11(7-15)8-16/h1-3,6,11,16H,4-5,7-8H2,(H2,14,19)
InChIKeyLHDBQNUOGXYIRQ-UHFFFAOYSA-N
XLogP0.15
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207977
3-(2-ethylmorpholine-4-carbonyl)benzoic acid
CID 43563067
[2-(aminomethyl)-4-pyridinyl]-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 113277915
furan-3-yl-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207986
[2-(hydroxymethyl)morpholin-4-yl]-[3-[3-(trifluoromethyl)phenoxy]phenyl]methanone
CID 71846639
(3-bromo-4-chlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 113330305
(2,6-dichlorophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81207971
2-[4-[2-(hydroxymethyl)morpholine-4-carbonyl]phenoxy]acetamide
CID 81197417
(2,3-dihydroxyphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 114344564
(2-amino-6-methylphenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81206264
[2-(aminomethyl)morpholin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 61338561
[2-(hydroxymethyl)morpholin-4-yl]-(5-hydroxy-3-pyridinyl)methanone
CID 81203428

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide?
The IUPAC name of 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide (CID 81203400) is 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide?
The canonical SMILES for 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide is NC(=S)c1cccc(C(=O)N2CCOC(CO)C2)c1.
What is the InChIKey of 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide?
The InChIKey is LHDBQNUOGXYIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c14-12(19)9-2-1-3-10(6-9)13(17)15-4-5-18-11(7-15)8-16/h1-3,6,11,16H,4-5,7-8H2,(H2,14,19).
What are the key properties of 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide?
3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide has a molecular weight of 280.35 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)morpholine-4-carbonyl]benzenecarbothioamide is sourced from PubChem (CID 81203400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).