12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine

C19H16N2S2 — CID 10616877

IUPAC12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
SMILESCc1cc2c(cc1N)Nc1ccccc1Sc1ccccc1S2
InChIInChI=1S/C19H16N2S2/c1-12-10-19-15(11-13(12)20)21-14-6-2-3-7-16(14)22-17-8-4-5-9-18(17)23-19/h2-11,21H,20H2,1H3
InChIKeyPJNITWMCVCYFIQ-UHFFFAOYSA-N
MW336.49 g/mol
LogP5.94
Rot. Bonds

About 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine

12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine (PubChem CID 10616877) has the molecular formula C19H16N2S2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine.

Molecular Properties

Compound Name12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
PubChem CID10616877
Molecular FormulaC19H16N2S2
Molecular Weight336.49 g/mol
Exact Mass336.08
IUPAC Name12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine
SMILESCc1cc2c(cc1N)Nc1ccccc1Sc1ccccc1S2
InChIInChI=1S/C19H16N2S2/c1-12-10-19-15(11-13(12)20)21-14-6-2-3-7-16(14)22-17-8-4-5-9-18(17)23-19/h2-11,21H,20H2,1H3
InChIKeyPJNITWMCVCYFIQ-UHFFFAOYSA-N
XLogP5.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.49
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine?
The IUPAC name of 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine (CID 10616877) is 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine.
What is the SMILES notation for 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine?
The canonical SMILES for 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine is Cc1cc2c(cc1N)Nc1ccccc1Sc1ccccc1S2.
What is the InChIKey of 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine?
The InChIKey is PJNITWMCVCYFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2S2/c1-12-10-19-15(11-13(12)20)21-14-6-2-3-7-16(14)22-17-8-4-5-9-18(17)23-19/h2-11,21H,20H2,1H3.
What are the key properties of 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine?
12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine has a molecular weight of 336.49 g/mol, XLogP of 5.94, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyl-2,9-dithia-16-azatetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10(15),11,13,17,19-nonaen-13-amine is sourced from PubChem (CID 10616877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).