1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

C19H19N5O5S2 — CID 23738685

IUPAC1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=c1[nH][nH]c(=O)c2c(NC(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cccc12
InChIInChI=1S/C19H19N5O5S2/c25-17-14-2-1-3-15(16(14)18(26)23-22-17)21-19(30)20-12-4-6-13(7-5-12)31(27,28)24-8-10-29-11-9-24/h1-7H,8-11H2,(H,22,25)(H,23,26)(H2,20,21,30)
InChIKeyZGLLRKOOUJNDNL-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.05
Rot. Bonds4

About 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea

1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (PubChem CID 23738685) has the molecular formula C19H19N5O5S2 and a molecular weight of 461.53 g/mol. Its IUPAC name is 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
PubChem CID23738685
Molecular FormulaC19H19N5O5S2
Molecular Weight461.53 g/mol
Exact Mass461.08
IUPAC Name1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
SMILESO=c1[nH][nH]c(=O)c2c(NC(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cccc12
InChIInChI=1S/C19H19N5O5S2/c25-17-14-2-1-3-15(16(14)18(26)23-22-17)21-19(30)20-12-4-6-13(7-5-12)31(27,28)24-8-10-29-11-9-24/h1-7H,8-11H2,(H,22,25)(H,23,26)(H2,20,21,30)
InChIKeyZGLLRKOOUJNDNL-UHFFFAOYSA-N
XLogP1.05
TPSA136.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
1-(2,5-difluorophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17271641
1-(4-fluoro-2-methylphenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 53489000
1-[2-methoxy-4-[(2-methoxyphenyl)sulfamoyl]phenyl]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 25035866
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23828394
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
(E)-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2370855
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393539
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea (CID 23738685) is 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is O=c1[nH][nH]c(=O)c2c(NC(=S)Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)cccc12.
What is the InChIKey of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
The InChIKey is ZGLLRKOOUJNDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5S2/c25-17-14-2-1-3-15(16(14)18(26)23-22-17)21-19(30)20-12-4-6-13(7-5-12)31(27,28)24-8-10-29-11-9-24/h1-7H,8-11H2,(H,22,25)(H,23,26)(H2,20,21,30).
What are the key properties of 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea?
1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea has a molecular weight of 461.53 g/mol, XLogP of 1.05, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxo-2,3-dihydrophthalazin-5-yl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 23738685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).