1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide

C23H28N2S — CID 86274399

IUPAC1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide
SMILESCCCCCn1cc(C(=S)NC(C)(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2S/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26)
InChIKeyZRMKJHUTIZIQQY-UHFFFAOYSA-N
MW364.56 g/mol
LogP6.03
Rot. Bonds7

About 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide

1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide (PubChem CID 86274399) has the molecular formula C23H28N2S and a molecular weight of 364.56 g/mol. Its IUPAC name is 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide.

Molecular Properties

Compound Name1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide
PubChem CID86274399
Molecular FormulaC23H28N2S
Molecular Weight364.56 g/mol
Exact Mass364.20
IUPAC Name1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide
SMILESCCCCCn1cc(C(=S)NC(C)(C)c2ccccc2)c2ccccc21
InChIInChI=1S/C23H28N2S/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26)
InChIKeyZRMKJHUTIZIQQY-UHFFFAOYSA-N
XLogP6.03
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide?
The IUPAC name of 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide (CID 86274399) is 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide.
What is the SMILES notation for 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide?
The canonical SMILES for 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide is CCCCCn1cc(C(=S)NC(C)(C)c2ccccc2)c2ccccc21.
What is the InChIKey of 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide?
The InChIKey is ZRMKJHUTIZIQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2S/c1-4-5-11-16-25-17-20(19-14-9-10-15-21(19)25)22(26)24-23(2,3)18-12-7-6-8-13-18/h6-10,12-15,17H,4-5,11,16H2,1-3H3,(H,24,26).
What are the key properties of 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide?
1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide has a molecular weight of 364.56 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-N-(2-phenylpropan-2-yl)indole-3-carbothioamide is sourced from PubChem (CID 86274399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).