1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea

C23H27N5O3S2 — CID 4048513

IUPAC1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCCc1ccc(NC(=S)NN=Cc2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIInChI=1S/C23H27N5O3S2/c1-3-17-4-6-19(7-5-17)25-23(32)26-24-15-18-16-27(2)22-9-8-20(14-21(18)22)33(29,30)28-10-12-31-13-11-28/h4-9,14-16H,3,10-13H2,1-2H3,(H2,25,26,32)
InChIKeyVDXQRSFAXICNTA-UHFFFAOYSA-N
MW485.64 g/mol
LogP3.08
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea

1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea (PubChem CID 4048513) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
PubChem CID4048513
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCCc1ccc(NC(=S)NN=Cc2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1
InChIInChI=1S/C23H27N5O3S2/c1-3-17-4-6-19(7-5-17)25-23(32)26-24-15-18-16-27(2)22-9-8-20(14-21(18)22)33(29,30)28-10-12-31-13-11-28/h4-9,14-16H,3,10-13H2,1-2H3,(H2,25,26,32)
InChIKeyVDXQRSFAXICNTA-UHFFFAOYSA-N
XLogP3.08
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_I(3)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea (CID 4048513) is 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea is CCc1ccc(NC(=S)NN=Cc2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc23)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The InChIKey is VDXQRSFAXICNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-3-17-4-6-19(7-5-17)25-23(32)26-24-15-18-16-27(2)22-9-8-20(14-21(18)22)33(29,30)28-10-12-31-13-11-28/h4-9,14-16H,3,10-13H2,1-2H3,(H2,25,26,32).
What are the key properties of 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea?
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea has a molecular weight of 485.64 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 4048513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).