3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide

C17H25N3O2S — CID 929856

IUPAC3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-13(2)11-16(21)19-17(23)18-15-5-3-14(4-6-15)12-20-7-9-22-10-8-20/h3-6,13H,7-12H2,1-2H3,(H2,18,19,21,23)
InChIKeyRROLGOWVLKQSPY-UHFFFAOYSA-N
MW335.47 g/mol
LogP2.38
Rot. Bonds5

About 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide

3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide (PubChem CID 929856) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
PubChem CID929856
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C17H25N3O2S/c1-13(2)11-16(21)19-17(23)18-15-5-3-14(4-6-15)12-20-7-9-22-10-8-20/h3-6,13H,7-12H2,1-2H3,(H2,18,19,21,23)
InChIKeyRROLGOWVLKQSPY-UHFFFAOYSA-N
XLogP2.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 52.38
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 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide (CID 929856) is 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide is CC(C)CC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
The InChIKey is RROLGOWVLKQSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-13(2)11-16(21)19-17(23)18-15-5-3-14(4-6-15)12-20-7-9-22-10-8-20/h3-6,13H,7-12H2,1-2H3,(H2,18,19,21,23).
What are the key properties of 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide?
3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide has a molecular weight of 335.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 929856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).