2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide

C15H17N3OS — CID 107920598

IUPAC2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide
SMILESCN(C(=O)Cn1ccc2cc(C(N)=S)ccc21)C1CC1
InChIInChI=1S/C15H17N3OS/c1-17(12-3-4-12)14(19)9-18-7-6-10-8-11(15(16)20)2-5-13(10)18/h2,5-8,12H,3-4,9H2,1H3,(H2,16,20)
InChIKeyPCPFUBXHXSAICC-UHFFFAOYSA-N
MW287.39 g/mol
LogP1.90
Rot. Bonds4

About 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide

2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide (PubChem CID 107920598) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide.

Molecular Properties

Compound Name2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide
PubChem CID107920598
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide
SMILESCN(C(=O)Cn1ccc2cc(C(N)=S)ccc21)C1CC1
InChIInChI=1S/C15H17N3OS/c1-17(12-3-4-12)14(19)9-18-7-6-10-8-11(15(16)20)2-5-13(10)18/h2,5-8,12H,3-4,9H2,1H3,(H2,16,20)
InChIKeyPCPFUBXHXSAICC-UHFFFAOYSA-N
XLogP1.90
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide?
The IUPAC name of 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide (CID 107920598) is 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide.
What is the SMILES notation for 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide?
The canonical SMILES for 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide is CN(C(=O)Cn1ccc2cc(C(N)=S)ccc21)C1CC1.
What is the InChIKey of 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide?
The InChIKey is PCPFUBXHXSAICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-17(12-3-4-12)14(19)9-18-7-6-10-8-11(15(16)20)2-5-13(10)18/h2,5-8,12H,3-4,9H2,1H3,(H2,16,20).
What are the key properties of 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide?
2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide has a molecular weight of 287.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-carbamothioylindol-1-yl)-N-cyclopropyl-N-methylacetamide is sourced from PubChem (CID 107920598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).