N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide

C13H17N3O4S2 — CID 974385

IUPACN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H17N3O4S2/c1-10(17)14-13(21)15-11-2-4-12(5-3-11)22(18,19)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,17,21)
InChIKeyCJMADAJQMPNXQR-UHFFFAOYSA-N
MW343.43 g/mol
LogP0.54
Rot. Bonds3

About N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide

N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide (PubChem CID 974385) has the molecular formula C13H17N3O4S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
PubChem CID974385
Molecular FormulaC13H17N3O4S2
Molecular Weight343.43 g/mol
Exact Mass343.07
IUPAC NameN-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide
SMILESCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C13H17N3O4S2/c1-10(17)14-13(21)15-11-2-4-12(5-3-11)22(18,19)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,17,21)
InChIKeyCJMADAJQMPNXQR-UHFFFAOYSA-N
XLogP0.54
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide?
The IUPAC name of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide (CID 974385) is N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide.
What is the SMILES notation for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide?
The canonical SMILES for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide is CC(=O)NC(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide?
The InChIKey is CJMADAJQMPNXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S2/c1-10(17)14-13(21)15-11-2-4-12(5-3-11)22(18,19)16-6-8-20-9-7-16/h2-5H,6-9H2,1H3,(H2,14,15,17,21).
What are the key properties of N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide?
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide has a molecular weight of 343.43 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]acetamide is sourced from PubChem (CID 974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).