1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide

C16H14N2OS — CID 5328618

IUPAC1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2OS/c1-18-13-10-6-5-9-12(13)14(16(18)20)15(19)17-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,17,19)
InChIKeyPMQPQXPWWRMDGF-UHFFFAOYSA-N
MW282.37 g/mol
LogP3.19
Rot. Bonds2

About 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide

1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide (PubChem CID 5328618) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
PubChem CID5328618
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide
SMILESCN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C16H14N2OS/c1-18-13-10-6-5-9-12(13)14(16(18)20)15(19)17-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,17,19)
InChIKeyPMQPQXPWWRMDGF-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The IUPAC name of 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide (CID 5328618) is 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide.
What is the SMILES notation for 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The canonical SMILES for 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide is CN1C(=S)C(C(=O)Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
The InChIKey is PMQPQXPWWRMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-18-13-10-6-5-9-12(13)14(16(18)20)15(19)17-11-7-3-2-4-8-11/h2-10,14H,1H3,(H,17,19).
What are the key properties of 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide?
1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide has a molecular weight of 282.37 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-phenyl-2-sulfanylidene-3H-indole-3-carboxamide is sourced from PubChem (CID 5328618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).