(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide

C18H13N3OS — CID 51860498

IUPAC(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide
SMILESN#C[C@H](C(=O)c1c[nH]c2ccccc12)C(=S)Nc1ccccc1
InChIInChI=1S/C18H13N3OS/c19-10-14(18(23)21-12-6-2-1-3-7-12)17(22)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14,20H,(H,21,23)/t14-/m1/s1
InChIKeyDHFIQCUXKOYBIS-CQSZACIVSA-N
MW319.39 g/mol
LogP3.93
Rot. Bonds4

About (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide

(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide (PubChem CID 51860498) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide.

Molecular Properties

Compound Name(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide
PubChem CID51860498
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide
SMILESN#C[C@H](C(=O)c1c[nH]c2ccccc12)C(=S)Nc1ccccc1
InChIInChI=1S/C18H13N3OS/c19-10-14(18(23)21-12-6-2-1-3-7-12)17(22)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14,20H,(H,21,23)/t14-/m1/s1
InChIKeyDHFIQCUXKOYBIS-CQSZACIVSA-N
XLogP3.93
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.93
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 (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide?
The IUPAC name of (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide (CID 51860498) is (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide.
What is the SMILES notation for (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide?
The canonical SMILES for (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide is N#C[C@H](C(=O)c1c[nH]c2ccccc12)C(=S)Nc1ccccc1.
What is the InChIKey of (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide?
The InChIKey is DHFIQCUXKOYBIS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H13N3OS/c19-10-14(18(23)21-12-6-2-1-3-7-12)17(22)15-11-20-16-9-5-4-8-13(15)16/h1-9,11,14,20H,(H,21,23)/t14-/m1/s1.
What are the key properties of (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide?
(2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide has a molecular weight of 319.39 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-3-(1H-indol-3-yl)-3-oxo-N-phenylpropanethioamide is sourced from PubChem (CID 51860498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).