1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

C23H27N5O2S2 — CID 135886662

IUPAC1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1
InChIInChI=1S/C23H27N5O2S2/c1-2-17-6-8-19(9-7-17)26-23(31)27-25-16-18-15-24-22-11-10-20(14-21(18)22)32(29,30)28-12-4-3-5-13-28/h6-11,14-16,24H,2-5,12-13H2,1H3,(H2,26,27,31)/b25-16+
InChIKeyQCJZYEDBEQEKDT-PCLIKHOPSA-N
MW469.64 g/mol
LogP4.23
Rot. Bonds6

About 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea

1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (PubChem CID 135886662) has the molecular formula C23H27N5O2S2 and a molecular weight of 469.64 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
PubChem CID135886662
Molecular FormulaC23H27N5O2S2
Molecular Weight469.64 g/mol
Exact Mass469.16
IUPAC Name1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
SMILESCCc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1
InChIInChI=1S/C23H27N5O2S2/c1-2-17-6-8-19(9-7-17)26-23(31)27-25-16-18-15-24-22-11-10-20(14-21(18)22)32(29,30)28-12-4-3-5-13-28/h6-11,14-16,24H,2-5,12-13H2,1H3,(H2,26,27,31)/b25-16+
InChIKeyQCJZYEDBEQEKDT-PCLIKHOPSA-N
XLogP4.23
TPSA89.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.64
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 4124127
1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 136680594
1-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 136773543
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
1-[(E)-[5-(dipropylsulfamoyl)-1H-indol-3-yl]methylideneamino]-3-(2-ethylphenyl)thiourea
CID 135886671
1-(3-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 12005307
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
N-(4-ethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 26697285
N-(4-ethylphenyl)-2-(2-methyl-5-piperidin-1-ylsulfonylanilino)acetamide
CID 7939475
1-[(Z)-1H-indol-3-ylmethylideneamino]-3-(4-methylphenyl)thiourea
CID 135886399
N-(4-ethylphenyl)-2-(3-piperidin-1-ylsulfonylanilino)acetamide
CID 9083492
1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea (CID 135886662) is 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is CCc1ccc(NC(=S)N/N=C/c2c[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc23)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
The InChIKey is QCJZYEDBEQEKDT-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H27N5O2S2/c1-2-17-6-8-19(9-7-17)26-23(31)27-25-16-18-15-24-22-11-10-20(14-21(18)22)32(29,30)28-12-4-3-5-13-28/h6-11,14-16,24H,2-5,12-13H2,1H3,(H2,26,27,31)/b25-16+.
What are the key properties of 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea?
1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea has a molecular weight of 469.64 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 135886662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).