2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide

C16H16N2OS — CID 81306234

IUPAC2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCc3ccccc32)c1
InChIInChI=1S/C16H16N2OS/c1-19-12-6-7-13(16(17)20)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3,(H2,17,20)
InChIKeySEEDHZHXOFZNFU-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.02
Rot. Bonds3

About 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide

2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide (PubChem CID 81306234) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
PubChem CID81306234
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(N2CCc3ccccc32)c1
InChIInChI=1S/C16H16N2OS/c1-19-12-6-7-13(16(17)20)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3,(H2,17,20)
InChIKeySEEDHZHXOFZNFU-UHFFFAOYSA-N
XLogP3.02
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide (CID 81306234) is 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(N2CCc3ccccc32)c1.
What is the InChIKey of 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide?
The InChIKey is SEEDHZHXOFZNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-19-12-6-7-13(16(17)20)15(10-12)18-9-8-11-4-2-3-5-14(11)18/h2-7,10H,8-9H2,1H3,(H2,17,20).
What are the key properties of 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide?
2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide has a molecular weight of 284.38 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroindol-1-yl)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).