4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide

C12H16N2O3S2 — CID 43542367

IUPAC4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1COCCN1S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O3S2/c1-9-8-17-7-6-14(9)19(15,16)11-4-2-10(3-5-11)12(13)18/h2-5,9H,6-8H2,1H3,(H2,13,18)
InChIKeyQVYQETHGJFXETE-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.73
Rot. Bonds3

About 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide

4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide (PubChem CID 43542367) has the molecular formula C12H16N2O3S2 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
PubChem CID43542367
Molecular FormulaC12H16N2O3S2
Molecular Weight300.40 g/mol
Exact Mass300.06
IUPAC Name4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide
SMILESCC1COCCN1S(=O)(=O)c1ccc(C(N)=S)cc1
InChIInChI=1S/C12H16N2O3S2/c1-9-8-17-7-6-14(9)19(15,16)11-4-2-10(3-5-11)12(13)18/h2-5,9H,6-8H2,1H3,(H2,13,18)
InChIKeyQVYQETHGJFXETE-UHFFFAOYSA-N
XLogP0.73
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
N-cyclopentyl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343683
4-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)sulfonyl]benzenecarbothioamide
CID 102883472
2-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]acetic acid
CID 43542002
N-butan-2-yl-4-(3-methylmorpholin-4-yl)sulfonylbenzamide
CID 110343681
(E)-3-[4-[(3R)-3-methylmorpholin-4-yl]sulfonylphenyl]prop-2-enoic acid
CID 106773963
(3R)-3-methyl-4-[4-(trifluoromethoxy)phenyl]sulfonylmorpholine
CID 51939603
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]morpholine-4-carboxamide
CID 110352396
2,3-dihydroindol-1-yl-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]methanone
CID 110343726
N-[4-(3-methylmorpholin-4-yl)sulfonylphenyl]cyclohexanecarboxamide
CID 110352360
4-(4-cyclopentyloxyphenyl)sulfonyl-3-methylmorpholine
CID 110292279
(3R)-3-methyl-4-(1H-pyrazol-4-ylsulfonyl)morpholine
CID 106833798

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide (CID 43542367) is 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide is CC1COCCN1S(=O)(=O)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
The InChIKey is QVYQETHGJFXETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3S2/c1-9-8-17-7-6-14(9)19(15,16)11-4-2-10(3-5-11)12(13)18/h2-5,9H,6-8H2,1H3,(H2,13,18).
What are the key properties of 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide?
4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide has a molecular weight of 300.40 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylmorpholin-4-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 43542367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).