1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide

C17H16IN3OS — CID 174659059

IUPAC1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide
SMILESCC(=O)c1ccccc1N(C(N)=S)c1c[nH]c2ccccc12.I
InChIInChI=1S/C17H15N3OS.HI/c1-11(21)12-6-3-5-9-15(12)20(17(18)22)16-10-19-14-8-4-2-7-13(14)16;/h2-10,19H,1H3,(H2,18,22);1H
InChIKeyZWAXBCYMNPCWDO-UHFFFAOYSA-N
MW437.31 g/mol
LogP4.37
Rot. Bonds3

About 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide

1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide (PubChem CID 174659059) has the molecular formula C17H16IN3OS and a molecular weight of 437.31 g/mol. Its IUPAC name is 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide.

Molecular Properties

Compound Name1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide
PubChem CID174659059
Molecular FormulaC17H16IN3OS
Molecular Weight437.31 g/mol
Exact Mass437.01
IUPAC Name1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide
SMILESCC(=O)c1ccccc1N(C(N)=S)c1c[nH]c2ccccc12.I
InChIInChI=1S/C17H15N3OS.HI/c1-11(21)12-6-3-5-9-15(12)20(17(18)22)16-10-19-14-8-4-2-7-13(14)16;/h2-10,19H,1H3,(H2,18,22);1H
InChIKeyZWAXBCYMNPCWDO-UHFFFAOYSA-N
XLogP4.37
TPSA62.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide?
The IUPAC name of 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide (CID 174659059) is 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide.
What is the SMILES notation for 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide?
The canonical SMILES for 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide is CC(=O)c1ccccc1N(C(N)=S)c1c[nH]c2ccccc12.I.
What is the InChIKey of 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide?
The InChIKey is ZWAXBCYMNPCWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS.HI/c1-11(21)12-6-3-5-9-15(12)20(17(18)22)16-10-19-14-8-4-2-7-13(14)16;/h2-10,19H,1H3,(H2,18,22);1H.
What are the key properties of 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide?
1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide has a molecular weight of 437.31 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylphenyl)-1-(1H-indol-3-yl)thiourea;hydroiodide is sourced from PubChem (CID 174659059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).