N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide

C14H20N6OS2 — CID 10383386

IUPACN-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
SMILESCCCCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C14H20N6OS2/c1-3-4-6-15-14(22)19-7-5-10-9(8-19)11(21)20-12(16-10)17-13(18-20)23-2/h3-8H2,1-2H3,(H,15,22)(H,16,17,18)
InChIKeyNADVVQOMSFXWBI-UHFFFAOYSA-N
MW352.49 g/mol
LogP1.17
Rot. Bonds4

About N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide

N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide (PubChem CID 10383386) has the molecular formula C14H20N6OS2 and a molecular weight of 352.49 g/mol. Its IUPAC name is N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide.

Molecular Properties

Compound NameN-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
PubChem CID10383386
Molecular FormulaC14H20N6OS2
Molecular Weight352.49 g/mol
Exact Mass352.11
IUPAC NameN-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
SMILESCCCCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1
InChIInChI=1S/C14H20N6OS2/c1-3-4-6-15-14(22)19-7-5-10-9(8-19)11(21)20-12(16-10)17-13(18-20)23-2/h3-8H2,1-2H3,(H,15,22)(H,16,17,18)
InChIKeyNADVVQOMSFXWBI-UHFFFAOYSA-N
XLogP1.17
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide with MolForge

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Related Compounds

5-Methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 10014382
5-methylsulfanyl-8-oxo-N-prop-2-enyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide
CID 10065603
11-Acetyl-5-methylsulfanyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 10107646
N-cyclohexyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 10338695
5-methylsulfanyl-N-octadecyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carboxamide
CID 10459731
5-Methylsulfanyl-11-propanoyl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 10469643
2-Diethylamino-5,7,8,9-tetrahydro-6H-1,3,3a,6,9-pentaaza-cyclopenta[b]naphthalen-4-one
CID 99110230

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The IUPAC name of N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide (CID 10383386) is N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide.
What is the SMILES notation for N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The canonical SMILES for N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide is CCCCNC(=S)N1CCc2nc3nc(SC)[nH]n3c(=O)c2C1.
What is the InChIKey of N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
The InChIKey is NADVVQOMSFXWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6OS2/c1-3-4-6-15-14(22)19-7-5-10-9(8-19)11(21)20-12(16-10)17-13(18-20)23-2/h3-8H2,1-2H3,(H,15,22)(H,16,17,18).
What are the key properties of N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide?
N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide has a molecular weight of 352.49 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-methylsulfanyl-8-oxo-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-11-carbothioamide is sourced from PubChem (CID 10383386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).