14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine

C15H17N5S — CID 143078035

IUPAC14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCSN1CCCn2c(nc3c(N)nc4ccccc4c32)C1
InChIInChI=1S/C15H17N5S/c1-21-19-7-4-8-20-12(9-19)18-13-14(20)10-5-2-3-6-11(10)17-15(13)16/h2-3,5-6H,4,7-9H2,1H3,(H2,16,17)
InChIKeyWFEJQWUPHDZISJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.65
Rot. Bonds1

About 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine

14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine (PubChem CID 143078035) has the molecular formula C15H17N5S and a molecular weight of 299.40 g/mol. Its IUPAC name is 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine.

Molecular Properties

Compound Name14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
PubChem CID143078035
Molecular FormulaC15H17N5S
Molecular Weight299.40 g/mol
Exact Mass299.12
IUPAC Name14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
SMILESCSN1CCCn2c(nc3c(N)nc4ccccc4c32)C1
InChIInChI=1S/C15H17N5S/c1-21-19-7-4-8-20-12(9-19)18-13-14(20)10-5-2-3-6-11(10)17-15(13)16/h2-3,5-6H,4,7-9H2,1H3,(H2,16,17)
InChIKeyWFEJQWUPHDZISJ-UHFFFAOYSA-N
XLogP2.65
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine with MolForge

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Related Compounds

9-amino-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaene-14-carboxylic acid
CID 66958498
9-amino-8,11,14,17-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaene-14-carbaldehyde;2-methylpropan-2-ol
CID 143078032
1-(4-amino-2-pyrrolidin-1-ylimidazo[4,5-c]quinolin-1-yl)-2-methylpropan-2-ol
CID 58421827
ethane;methyl pentanoate;15-oxa-8,11,18-triazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine
CID 90711913
(1R)-1-[(16R)-9-amino-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-16-yl]ethanol
CID 58406179
1-[(2S)-3-methylbutan-2-yl]imidazo[4,5-c]quinolin-4-amine
CID 155368483
2-(3,3-dimethylbutylsulfanyl)-1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]imidazo[4,5-c]quinolin-4-amine
CID 171466013
2-N-methyl-1-(2-methylpropyl)imidazo[4,5-c]quinoline-2,4-diamine
CID 11630397
2-fluoropropane;16-methyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
CID 143258780
13,16-dimethyl-14-oxa-8,11,17-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,11-hexaen-9-amine
CID 69194624
1-[4-amino-2-(hydroxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methyl-3-methylsulfanylpropan-2-ol
CID 143292286
2-ethyl-1-propylimidazo[4,5-c]quinolin-4-amine
CID 143008317

Frequently Asked Questions

What is the IUPAC name of 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The IUPAC name of 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine (CID 143078035) is 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine.
What is the SMILES notation for 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The canonical SMILES for 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine is CSN1CCCn2c(nc3c(N)nc4ccccc4c32)C1.
What is the InChIKey of 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
The InChIKey is WFEJQWUPHDZISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5S/c1-21-19-7-4-8-20-12(9-19)18-13-14(20)10-5-2-3-6-11(10)17-15(13)16/h2-3,5-6H,4,7-9H2,1H3,(H2,16,17).
What are the key properties of 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine?
14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine has a molecular weight of 299.40 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylsulfanyl-8,11,14,18-tetrazatetracyclo[8.8.0.02,7.012,18]octadeca-1(10),2,4,6,8,11-hexaen-9-amine is sourced from PubChem (CID 143078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).