N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C20H21N3O4S — CID 4511810

IUPACN-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c24-19(14-5-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-3-1-2-4-16(15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28)
InChIKeyFTZFOOIBXLGIEO-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.42
Rot. Bonds3

About N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 4511810) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID4511810
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c24-19(14-5-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-3-1-2-4-16(15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28)
InChIKeyFTZFOOIBXLGIEO-UHFFFAOYSA-N
XLogP2.42
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996589
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 3988371
N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 21215408
3,4-dichloro-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1278265
4-iodo-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1017014
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-4-(phenoxymethyl)benzamide
CID 1312311
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17116130
4-butan-2-yloxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3287448
N-[(2,4,6-trimethylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17099450
5-bromo-2-methoxy-N-[(2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1290230
4-(2,3-dihydro-1,4-benzodioxine-6-carbonylcarbamothioylamino)-3-methylbenzoic acid
CID 28687679

Frequently Asked Questions

What is the IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 4511810) is N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCOCC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FTZFOOIBXLGIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19(14-5-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-3-1-2-4-16(15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28).
What are the key properties of N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 4511810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).