1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea

C16H17N3OS2 — CID 2727573

IUPAC1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc21
InChIInChI=1S/C16H17N3OS2/c1-11(20)19-7-6-12-9-13(4-5-15(12)19)18-16(21)17-10-14-3-2-8-22-14/h2-5,8-9H,6-7,10H2,1H3,(H2,17,18,21)
InChIKeyZRBOPDZPGSYHDV-UHFFFAOYSA-N
MW331.47 g/mol
LogP3.14
Rot. Bonds3

About 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea

1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 2727573) has the molecular formula C16H17N3OS2 and a molecular weight of 331.47 g/mol. Its IUPAC name is 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea
PubChem CID2727573
Molecular FormulaC16H17N3OS2
Molecular Weight331.47 g/mol
Exact Mass331.08
IUPAC Name1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea
SMILESCC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc21
InChIInChI=1S/C16H17N3OS2/c1-11(20)19-7-6-12-9-13(4-5-15(12)19)18-16(21)17-10-14-3-2-8-22-14/h2-5,8-9H,6-7,10H2,1H3,(H2,17,18,21)
InChIKeyZRBOPDZPGSYHDV-UHFFFAOYSA-N
XLogP3.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea (CID 2727573) is 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea is CC(=O)N1CCc2cc(NC(=S)NCc3cccs3)ccc21.
What is the InChIKey of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZRBOPDZPGSYHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS2/c1-11(20)19-7-6-12-9-13(4-5-15(12)19)18-16(21)17-10-14-3-2-8-22-14/h2-5,8-9H,6-7,10H2,1H3,(H2,17,18,21).
What are the key properties of 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea?
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 331.47 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 2727573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).