1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea

C18H21N3O3S2 — CID 23940437

IUPAC1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
SMILESCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C18H21N3O3S2/c1-20(16-5-3-2-4-6-16)18(25)19-15-7-9-17(10-8-15)26(22,23)21-11-13-24-14-12-21/h2-10H,11-14H2,1H3,(H,19,25)
InChIKeyWZJUWWUEMULULS-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.54
Rot. Bonds4

About 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea

1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea (PubChem CID 23940437) has the molecular formula C18H21N3O3S2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea.

Molecular Properties

Compound Name1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
PubChem CID23940437
Molecular FormulaC18H21N3O3S2
Molecular Weight391.52 g/mol
Exact Mass391.10
IUPAC Name1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
SMILESCN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C18H21N3O3S2/c1-20(16-5-3-2-4-6-16)18(25)19-15-7-9-17(10-8-15)26(22,23)21-11-13-24-14-12-21/h2-10H,11-14H2,1H3,(H,19,25)
InChIKeyWZJUWWUEMULULS-UHFFFAOYSA-N
XLogP2.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
CID 2421734
1-ethyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23880704
1-(2-hydroxyethyl)-1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23993998
1-(2-cyanoethyl)-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23936637
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
3-(4-morpholin-4-ylsulfonylphenyl)-1,1-bis(prop-2-enyl)thiourea
CID 3942094
1-(4-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 2212017
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
4-(benzenesulfonyl)morpholine;ethane
CID 143200179
2-(4-morpholin-4-ylsulfonylanilino)-N-phenylacetamide
CID 4880247
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(fluoren-9-ylideneamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 4030644

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The IUPAC name of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea (CID 23940437) is 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea.
What is the SMILES notation for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The canonical SMILES for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea is CN(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
The InChIKey is WZJUWWUEMULULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S2/c1-20(16-5-3-2-4-6-16)18(25)19-15-7-9-17(10-8-15)26(22,23)21-11-13-24-14-12-21/h2-10H,11-14H2,1H3,(H,19,25).
What are the key properties of 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea?
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea has a molecular weight of 391.52 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea is sourced from PubChem (CID 23940437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).