3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea

C20H25N3O3S2 — CID 2421734

IUPAC3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C20H25N3O3S2/c1-16(2)23(18-6-4-3-5-7-18)20(27)21-17-8-10-19(11-9-17)28(24,25)22-12-14-26-15-13-22/h3-11,16H,12-15H2,1-2H3,(H,21,27)
InChIKeyJHNPKKWCYKZJRL-UHFFFAOYSA-N
MW419.57 g/mol
LogP3.32
Rot. Bonds5

About 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea

3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea (PubChem CID 2421734) has the molecular formula C20H25N3O3S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
PubChem CID2421734
Molecular FormulaC20H25N3O3S2
Molecular Weight419.57 g/mol
Exact Mass419.13
IUPAC Name3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea
SMILESCC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1
InChIInChI=1S/C20H25N3O3S2/c1-16(2)23(18-6-4-3-5-7-18)20(27)21-17-8-10-19(11-9-17)28(24,25)22-12-14-26-15-13-22/h3-11,16H,12-15H2,1-2H3,(H,21,27)
InChIKeyJHNPKKWCYKZJRL-UHFFFAOYSA-N
XLogP3.32
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.32
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

1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1-phenylthiourea
CID 23940437
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
1-(3,3-diphenylpropyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 3601294
(2R)-2-methyl-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 697456
4-methyl-N-(4-morpholin-4-ylsulfonylphenyl)piperazine-1-carbothioamide
CID 17271594
2-(1,3-dioxoisoindol-2-yl)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 3340504
4-(benzenesulfonyl)morpholine;ethane
CID 143200179

Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The IUPAC name of 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea (CID 2421734) is 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea is CC(C)N(C(=S)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccccc1.
What is the InChIKey of 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
The InChIKey is JHNPKKWCYKZJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S2/c1-16(2)23(18-6-4-3-5-7-18)20(27)21-17-8-10-19(11-9-17)28(24,25)22-12-14-26-15-13-22/h3-11,16H,12-15H2,1-2H3,(H,21,27).
What are the key properties of 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea?
3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea has a molecular weight of 419.57 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-ylsulfonylphenyl)-1-phenyl-1-propan-2-ylthiourea is sourced from PubChem (CID 2421734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).