13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C13H16N5S3+ — CID 7707512

IUPAC13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nnc2c3c4c(sc3nc(SC)n12)C[NH+](C)CC4
InChIInChI=1S/C13H15N5S3/c1-17-5-4-7-8(6-17)21-11-9(7)10-15-16-13(20-3)18(10)12(14-11)19-2/h4-6H2,1-3H3/p+1
InChIKeyUOSJPCYRSRFVFB-UHFFFAOYSA-O
MW338.51 g/mol
LogP1.35
Rot. Bonds2

About 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 7707512) has the molecular formula C13H16N5S3+ and a molecular weight of 338.51 g/mol. Its IUPAC name is 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID7707512
Molecular FormulaC13H16N5S3+
Molecular Weight338.51 g/mol
Exact Mass338.06
IUPAC Name13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCSc1nnc2c3c4c(sc3nc(SC)n12)C[NH+](C)CC4
InChIInChI=1S/C13H15N5S3/c1-17-5-4-7-8(6-17)21-11-9(7)10-15-16-13(20-3)18(10)12(14-11)19-2/h4-6H2,1-3H3/p+1
InChIKeyUOSJPCYRSRFVFB-UHFFFAOYSA-O
XLogP1.35
TPSA47.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.51
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(13R)-13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 947953
5,13-dimethyl-7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 2928344
5-[(4-chlorophenyl)methylsulfanyl]-7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaene
CID 4911003
1-(4-bromophenyl)-2-[(13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]ethanone
CID 1417238
N-(4-methylphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 3750964
11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 6956550
N-(4-methoxyphenyl)-2-[(7-methylsulfanyl-10-thia-3,4,6,8-tetrazatetracyclo[7.6.0.02,6.011,15]pentadeca-1(9),2,4,7,11(15)-pentaen-5-yl)sulfanyl]acetamide
CID 3823586
dimethyl-[3-[(11-methyl-5-methylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]propyl]azanium
CID 2033253
N-(4-bromophenyl)-2-[(14,14-dimethyl-7-methylsulfanyl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]acetamide
CID 44663535
(14R)-5-(3-methylbutylsulfanyl)-7-methylsulfanyl-14-propan-2-yl-13-oxa-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 1384451
4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2024550
13-methyl-7-methylsulfanyl-10-thia-3,4,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
CID 948058

Frequently Asked Questions

What is the IUPAC name of 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 7707512) is 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is CSc1nnc2c3c4c(sc3nc(SC)n12)C[NH+](C)CC4.
What is the InChIKey of 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is UOSJPCYRSRFVFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N5S3/c1-17-5-4-7-8(6-17)21-11-9(7)10-15-16-13(20-3)18(10)12(14-11)19-2/h4-6H2,1-3H3/p+1.
What are the key properties of 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 338.51 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-5,7-bis(methylsulfanyl)-10-thia-3,4,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 7707512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).