1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea

C23H27N5O3S2 — CID 92657606

IUPAC1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1
InChIInChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-18-7-6-8-19(13-18)31-2)21-14-20(9-10-22(21)27)33(29,30)28-11-4-3-5-12-28/h6-10,13-16H,3-5,11-12H2,1-2H3,(H2,25,26,32)/b24-15+
InChIKeyHBWGPURDCFVOND-BUVRLJJBSA-N
MW485.64 g/mol
LogP3.68
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea

1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea (PubChem CID 92657606) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
PubChem CID92657606
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCOc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1
InChIInChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-18-7-6-8-19(13-18)31-2)21-14-20(9-10-22(21)27)33(29,30)28-11-4-3-5-12-28/h6-10,13-16H,3-5,11-12H2,1-2H3,(H2,25,26,32)/b24-15+
InChIKeyHBWGPURDCFVOND-BUVRLJJBSA-N
XLogP3.68
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 ≤ 53.68
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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Related Compounds

1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 21157603
1-(3-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 12005307
1-(4-ethylphenyl)-3-[(1-methyl-5-morpholin-4-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 4048513
1-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-(3-methoxyphenyl)thiourea
CID 42993075
1-[(Z)-[5-(dipropylsulfamoyl)-1-methylindol-3-yl]methylideneamino]-3-(3-methylphenyl)thiourea
CID 46251354
1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde
CID 4070689
1-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxyphenyl)thiourea
CID 135763557
1-(3-chloro-4-fluorophenyl)-3-[(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 4124127
2-chloro-N-(3-methoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26914652
5-(azepan-1-ylsulfonyl)-N-(3-methoxyphenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 4246547
1-(4-ethylphenyl)-3-[(E)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 135886662
2-chloro-N-(3-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26914552

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea (CID 92657606) is 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea is COc1cccc(NC(=S)N/N=C/c2cn(C)c3ccc(S(=O)(=O)N4CCCCC4)cc23)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The InChIKey is HBWGPURDCFVOND-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-18-7-6-8-19(13-18)31-2)21-14-20(9-10-22(21)27)33(29,30)28-11-4-3-5-12-28/h6-10,13-16H,3-5,11-12H2,1-2H3,(H2,25,26,32)/b24-15+.
What are the key properties of 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea has a molecular weight of 485.64 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 92657606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).