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

C20H21N3O4S — CID 1048332

IUPACN-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c24-19(14-1-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28)
InChIKeyKXTXHBAZVYAHIJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.42
Rot. Bonds3

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

N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1048332) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1048332
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H21N3O4S/c24-19(14-1-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28)
InChIKeyKXTXHBAZVYAHIJ-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-piperidine-1-carboxylic acid (4-methoxy-phenyl)-amide
CID 24761970
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamothioyl)-3-ethoxybenzamide
CID 2291466
N-(2-ethoxyphenyl)-3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzamide
CID 4791241
3,4-dimethoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 1086052
3,4-Dimethoxy-N-[4-(morpholine-4-carbonyl)-phenyl]-benzamide
CID 1134573
2,3-Dihydro-benzo[1,4]dioxine-6-carboxylic acid (4-piperidin-1-yl-phenyl)-amide
CID 774966
N-(4-morpholinophenyl)benzo[d][1,3]dioxole-5-carboxamide
CID 784456
N-[(4-fluoroanilino)-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 823966
1-(4-Isobutoxy-benzoyl)-3-(4-morpholin-4-ylmethyl-phenyl)-thiourea
CID 979173
3,4-dimethoxy-N-[[4-(1-pyrrolidinyl)anilino]-sulfanylidenemethyl]benzamide
CID 1018666
N-[[3-chloro-4-(1-piperidinyl)anilino]-sulfanylidenemethyl]-2,3-dihydro-1,4-benzodioxin-6-carboxamide
CID 1048331
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1094294

Frequently Asked Questions

What is the IUPAC name of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1048332) is N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NC(=S)Nc1ccc(N2CCOCC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KXTXHBAZVYAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19(14-1-6-17-18(13-14)27-12-11-26-17)22-20(28)21-15-2-4-16(5-3-15)23-7-9-25-10-8-23/h1-6,13H,7-12H2,(H2,21,22,24,28).
What are the key properties of N-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[(4-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-[(4-morpholin-4-ylphenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1048332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).