N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide

C22H18N4OS — CID 23658922

IUPACN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1
InChIInChI=1S/C22H18N4OS/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17/h1-14,25H,(H,23,27)(H2,24,26,28)
InChIKeyXUWYNVRNACBHNE-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.23
Rot. Bonds4

About N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide

N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide (PubChem CID 23658922) has the molecular formula C22H18N4OS and a molecular weight of 386.48 g/mol. Its IUPAC name is N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide
PubChem CID23658922
Molecular FormulaC22H18N4OS
Molecular Weight386.48 g/mol
Exact Mass386.12
IUPAC NameN-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide
SMILESO=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1
InChIInChI=1S/C22H18N4OS/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17/h1-14,25H,(H,23,27)(H2,24,26,28)
InChIKeyXUWYNVRNACBHNE-UHFFFAOYSA-N
XLogP5.23
TPSA68.95 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1H-Indole-2-carboxylic acid ((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-yl)-amide
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N-[(3S)-5-(2-fluorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide?
The IUPAC name of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide (CID 23658922) is N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide.
What is the SMILES notation for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide?
The canonical SMILES for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide is O=C(Nc1ccccc1)c1cc2cccc(NC(=S)Nc3ccccc3)c2[nH]1.
What is the InChIKey of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide?
The InChIKey is XUWYNVRNACBHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4OS/c27-21(23-16-9-3-1-4-10-16)19-14-15-8-7-13-18(20(15)25-19)26-22(28)24-17-11-5-2-6-12-17/h1-14,25H,(H,23,27)(H2,24,26,28).
What are the key properties of N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide?
N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 5.23, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-7-(phenylcarbamothioylamino)-1H-indole-2-carboxamide is sourced from PubChem (CID 23658922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).