hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide

C18H16N2OS — CID 123445316

IUPAChexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide
SMILESC#CC#CC#C.CC(C)N1C(=O)Cc2c(C(N)=S)cccc21
InChIInChI=1S/C12H14N2OS.C6H2/c1-7(2)14-10-5-3-4-8(12(13)16)9(10)6-11(14)15;1-3-5-6-4-2/h3-5,7H,6H2,1-2H3,(H2,13,16);1-2H
InChIKeyRHGKOANLRBKXAZ-UHFFFAOYSA-N
MW308.41 g/mol
LogP1.87
Rot. Bonds2

About hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide

hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide (PubChem CID 123445316) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide.

Molecular Properties

Compound Namehexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide
PubChem CID123445316
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Namehexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide
SMILESC#CC#CC#C.CC(C)N1C(=O)Cc2c(C(N)=S)cccc21
InChIInChI=1S/C12H14N2OS.C6H2/c1-7(2)14-10-5-3-4-8(12(13)16)9(10)6-11(14)15;1-3-5-6-4-2/h3-5,7H,6H2,1-2H3,(H2,13,16);1-2H
InChIKeyRHGKOANLRBKXAZ-UHFFFAOYSA-N
XLogP1.87
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide?
The IUPAC name of hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide (CID 123445316) is hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide.
What is the SMILES notation for hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide?
The canonical SMILES for hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide is C#CC#CC#C.CC(C)N1C(=O)Cc2c(C(N)=S)cccc21.
What is the InChIKey of hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide?
The InChIKey is RHGKOANLRBKXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS.C6H2/c1-7(2)14-10-5-3-4-8(12(13)16)9(10)6-11(14)15;1-3-5-6-4-2/h3-5,7H,6H2,1-2H3,(H2,13,16);1-2H.
What are the key properties of hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide?
hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide has a molecular weight of 308.41 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,3,5-triyne;2-oxo-1-propan-2-yl-3H-indole-4-carbothioamide is sourced from PubChem (CID 123445316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).