16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine

C17H11NS3 — CID 138592675

IUPAC16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine
SMILESCc1cc2cc3c(cc2s1)sc1cc2sc(N)cc2cc13
InChIInChI=1S/C17H11NS3/c1-8-2-9-3-11-12-4-10-5-17(18)21-14(10)7-16(12)20-15(11)6-13(9)19-8/h2-7H,18H2,1H3
InChIKeyPTXKEKMKLSMCTF-UHFFFAOYSA-N
MW325.48 g/mol
LogP6.37
Rot. Bonds

About 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine

16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine (PubChem CID 138592675) has the molecular formula C17H11NS3 and a molecular weight of 325.48 g/mol. Its IUPAC name is 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine.

Molecular Properties

Compound Name16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine
PubChem CID138592675
Molecular FormulaC17H11NS3
Molecular Weight325.48 g/mol
Exact Mass325.01
IUPAC Name16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine
SMILESCc1cc2cc3c(cc2s1)sc1cc2sc(N)cc2cc13
InChIInChI=1S/C17H11NS3/c1-8-2-9-3-11-12-4-10-5-17(18)21-14(10)7-16(12)20-15(11)6-13(9)19-8/h2-7H,18H2,1H3
InChIKeyPTXKEKMKLSMCTF-UHFFFAOYSA-N
XLogP6.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine?
The IUPAC name of 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine (CID 138592675) is 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine.
What is the SMILES notation for 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine?
The canonical SMILES for 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine is Cc1cc2cc3c(cc2s1)sc1cc2sc(N)cc2cc13.
What is the InChIKey of 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine?
The InChIKey is PTXKEKMKLSMCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NS3/c1-8-2-9-3-11-12-4-10-5-17(18)21-14(10)7-16(12)20-15(11)6-13(9)19-8/h2-7H,18H2,1H3.
What are the key properties of 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine?
16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine has a molecular weight of 325.48 g/mol, XLogP of 6.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-methyl-7,11,15-trithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,5,8,13,16,18-octaen-6-amine is sourced from PubChem (CID 138592675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).