N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide

C22H25N3O4S — CID 4938956

IUPACN-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-13-29-17-9-7-16(8-10-17)20(26)24-22(30)23-19-6-4-3-5-18(19)21(27)25-11-14-28-15-12-25/h3-10H,2,11-15H2,1H3,(H2,23,24,26,30)
InChIKeyWZTVYXDDHDAQQS-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.07
Rot. Bonds6

About N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide

N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide (PubChem CID 4938956) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
PubChem CID4938956
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N3O4S/c1-2-13-29-17-9-7-16(8-10-17)20(26)24-22(30)23-19-6-4-3-5-18(19)21(27)25-11-14-28-15-12-25/h3-10H,2,11-15H2,1H3,(H2,23,24,26,30)
InChIKeyWZTVYXDDHDAQQS-UHFFFAOYSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
4-fluoro-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4933228
2-[(4-propoxybenzoyl)carbamothioylamino]benzoate
CID 2294416
4-(2-ethoxyethoxy)-N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17112986
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-(2-hydroxyethyl)-2-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 17351313
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744

Frequently Asked Questions

What is the IUPAC name of N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The IUPAC name of N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide (CID 4938956) is N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide.
What is the SMILES notation for N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The canonical SMILES for N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide is CCCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide?
The InChIKey is WZTVYXDDHDAQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-2-13-29-17-9-7-16(8-10-17)20(26)24-22(30)23-19-6-4-3-5-18(19)21(27)25-11-14-28-15-12-25/h3-10H,2,11-15H2,1H3,(H2,23,24,26,30).
What are the key properties of N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide?
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide has a molecular weight of 427.53 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide is sourced from PubChem (CID 4938956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).