1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea

C23H27N5O3S2 — CID 21157603

IUPAC1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-20-8-4-5-9-22(20)31-2)19-14-18(10-11-21(19)27)33(29,30)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H2,25,26,32)/b24-15+
InChIKeyCIFDXSAYRDRSGU-BUVRLJJBSA-N
MW485.64 g/mol
LogP3.68
Rot. Bonds6

About 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea

1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea (PubChem CID 21157603) has the molecular formula C23H27N5O3S2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
PubChem CID21157603
Molecular FormulaC23H27N5O3S2
Molecular Weight485.64 g/mol
Exact Mass485.16
IUPAC Name1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
SMILESCOc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-20-8-4-5-9-22(20)31-2)19-14-18(10-11-21(19)27)33(29,30)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H2,25,26,32)/b24-15+
InChIKeyCIFDXSAYRDRSGU-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-(3-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea
CID 92657606
1-(2-methoxyphenyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 19680447
1-(2-methylphenyl)-3-[(Z)-(5-piperidin-1-ylsulfonyl-1H-indol-3-yl)methylideneamino]thiourea
CID 136680594
1-methyl-5-piperidin-1-ylsulfonylindole-3-carbaldehyde
CID 4070689
1-(2-methoxyphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 2404947
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-phenylthiourea
CID 4270469
N-(2-methoxyphenyl)-2-(4-piperidin-1-ylsulfonylanilino)acetamide
CID 9083951
1-(2-methoxyphenyl)-3-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]thiourea
CID 6906457
1-[(E)-(2,6-dichlorophenyl)methylideneamino]-3-(2-methoxyphenyl)thiourea
CID 6903336
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-propan-2-ylthiourea
CID 8660097
1-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-propan-2-ylthiourea
CID 8659079
1-(2-methoxyphenyl)-3-[(E)-naphthalen-1-ylmethylideneamino]thiourea
CID 57398965

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea (CID 21157603) is 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea is COc1ccccc1NC(=S)N/N=C/c1cn(C)c2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
The InChIKey is CIFDXSAYRDRSGU-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H27N5O3S2/c1-27-16-17(15-24-26-23(32)25-20-8-4-5-9-22(20)31-2)19-14-18(10-11-21(19)27)33(29,30)28-12-6-3-7-13-28/h4-5,8-11,14-16H,3,6-7,12-13H2,1-2H3,(H2,25,26,32)/b24-15+.
What are the key properties of 1-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea?
1-(2-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-(2-methoxyphenyl)-3-[(E)-(1-methyl-5-piperidin-1-ylsulfonylindol-3-yl)methylideneamino]thiourea is sourced from PubChem (CID 21157603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).