(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide

C17H21N5O3S2 — CID 2209033

IUPAC(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H21N5O3S2/c1-12-10-22(11-13(2)25-12)17(26)20-14-4-6-15(7-5-14)27(23,24)21-16-18-8-3-9-19-16/h3-9,12-13H,10-11H2,1-2H3,(H,20,26)(H,18,19,21)/t12-,13-/m1/s1
InChIKeyLLIVUENUKHJEGG-CHWSQXEVSA-N
MW407.52 g/mol
LogP2.08
Rot. Bonds4

About (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide

(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide (PubChem CID 2209033) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide.

Molecular Properties

Compound Name(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
PubChem CID2209033
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC Name(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide
SMILESC[C@@H]1CN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C[C@@H](C)O1
InChIInChI=1S/C17H21N5O3S2/c1-12-10-22(11-13(2)25-12)17(26)20-14-4-6-15(7-5-14)27(23,24)21-16-18-8-3-9-19-16/h3-9,12-13H,10-11H2,1-2H3,(H,20,26)(H,18,19,21)/t12-,13-/m1/s1
InChIKeyLLIVUENUKHJEGG-CHWSQXEVSA-N
XLogP2.08
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 2210404
3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 92535118
1-propan-2-yl-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2100953
(2R,6R)-N-(4-chlorophenyl)-2,6-dimethylmorpholine-4-carbothioamide
CID 892891
1,1-di(butan-2-yl)-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19653510
N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 2933308
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 19678783
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 11353953
4-(6,7-dimethoxy-9H-pyrimido[4,5-b]indol-4-yl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide;methane
CID 158881281
2-methoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]acetamide
CID 700857
2,3,4,5,6-pentafluoro-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 2169475

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide?
The IUPAC name of (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide (CID 2209033) is (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide.
What is the SMILES notation for (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide?
The canonical SMILES for (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide is C[C@@H]1CN(C(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C[C@@H](C)O1.
What is the InChIKey of (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide?
The InChIKey is LLIVUENUKHJEGG-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-12-10-22(11-13(2)25-12)17(26)20-14-4-6-15(7-5-14)27(23,24)21-16-18-8-3-9-19-16/h3-9,12-13H,10-11H2,1-2H3,(H,20,26)(H,18,19,21)/t12-,13-/m1/s1.
What are the key properties of (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide?
(2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide has a molecular weight of 407.52 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2,6-dimethyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]morpholine-4-carbothioamide is sourced from PubChem (CID 2209033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).