1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea

C25H25N3O2S2 — CID 25042513

IUPAC1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea
SMILESCc1c(CCNC(=S)NS(=O)(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H25N3O2S2/c1-19-22(16-17-26-25(31)27-32(29,30)21-12-6-3-7-13-21)23-14-8-9-15-24(23)28(19)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H2,26,27,31)
InChIKeyMNSLHKGMYFZOAH-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.39
Rot. Bonds7

About 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea

1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea (PubChem CID 25042513) has the molecular formula C25H25N3O2S2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea
PubChem CID25042513
Molecular FormulaC25H25N3O2S2
Molecular Weight463.63 g/mol
Exact Mass463.14
IUPAC Name1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea
SMILESCc1c(CCNC(=S)NS(=O)(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C25H25N3O2S2/c1-19-22(16-17-26-25(31)27-32(29,30)21-12-6-3-7-13-21)23-14-8-9-15-24(23)28(19)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H2,26,27,31)
InChIKeyMNSLHKGMYFZOAH-UHFFFAOYSA-N
XLogP4.39
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea?
The IUPAC name of 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea (CID 25042513) is 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea is Cc1c(CCNC(=S)NS(=O)(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea?
The InChIKey is MNSLHKGMYFZOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S2/c1-19-22(16-17-26-25(31)27-32(29,30)21-12-6-3-7-13-21)23-14-8-9-15-24(23)28(19)18-20-10-4-2-5-11-20/h2-15H,16-18H2,1H3,(H2,26,27,31).
What are the key properties of 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea?
1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea has a molecular weight of 463.63 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[2-(1-benzyl-2-methylindol-3-yl)ethyl]thiourea is sourced from PubChem (CID 25042513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).