1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C20H22N4O5S2 — CID 4579397

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccc3c(c2)OCCO3)cc1)N1CCOCC1
InChIInChI=1S/C20H22N4O5S2/c25-31(26,24-7-9-27-10-8-24)17-4-2-16(3-5-17)22-20(30)23-21-14-15-1-6-18-19(13-15)29-12-11-28-18/h1-6,13-14H,7-12H2,(H2,22,23,30)
InChIKeyGHTKVYJBSSNETF-UHFFFAOYSA-N
MW462.55 g/mol
LogP1.80
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 4579397) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID4579397
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=S(=O)(c1ccc(NC(=S)NN=Cc2ccc3c(c2)OCCO3)cc1)N1CCOCC1
InChIInChI=1S/C20H22N4O5S2/c25-31(26,24-7-9-27-10-8-24)17-4-2-16(3-5-17)22-20(30)23-21-14-15-1-6-18-19(13-15)29-12-11-28-18/h1-6,13-14H,7-12H2,(H2,22,23,30)
InChIKeyGHTKVYJBSSNETF-UHFFFAOYSA-N
XLogP1.80
TPSA101.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(4-cyanophenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 6902914
1-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136879316
[2-methoxy-4-[[(4-morpholin-4-ylsulfonylphenyl)carbamothioylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 3509809
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
N-(1,3-benzodioxol-5-ylmethylideneamino)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 1035452
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 16530744
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 4579397) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=S(=O)(c1ccc(NC(=S)NN=Cc2ccc3c(c2)OCCO3)cc1)N1CCOCC1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is GHTKVYJBSSNETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c25-31(26,24-7-9-27-10-8-24)17-4-2-16(3-5-17)22-20(30)23-21-14-15-1-6-18-19(13-15)29-12-11-28-18/h1-6,13-14H,7-12H2,(H2,22,23,30).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 462.55 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 4579397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).