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

C12H13N5S3 — CID 948058

IUPAC13-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
SMILESCSc1nc2sc3c(c2c2n[nH]c(=S)n12)CCN(C)C3
InChIInChI=1S/C12H13N5S3/c1-16-4-3-6-7(5-16)20-10-8(6)9-14-15-11(18)17(9)12(13-10)19-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyFOALRXGKKDYRGY-UHFFFAOYSA-N
MW323.47 g/mol
LogP2.71
Rot. Bonds1

About 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

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 (PubChem CID 948058) has the molecular formula C12H13N5S3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-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
PubChem CID948058
Molecular FormulaC12H13N5S3
Molecular Weight323.47 g/mol
Exact Mass323.03
IUPAC Name13-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
SMILESCSc1nc2sc3c(c2c2n[nH]c(=S)n12)CCN(C)C3
InChIInChI=1S/C12H13N5S3/c1-16-4-3-6-7(5-16)20-10-8(6)9-14-15-11(18)17(9)12(13-10)19-2/h3-5H2,1-2H3,(H,15,18)
InChIKeyFOALRXGKKDYRGY-UHFFFAOYSA-N
XLogP2.71
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(14R)-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),2,7,11(16)-tetraene-5-thione
CID 1419244
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
4-(4-methoxyphenyl)-11-methyl-5-methylsulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 1392928
11-methyl-5-methylsulfanyl-N-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2002375
7-pyridin-4-yl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,7,11(16)-tetraene-5-thione
CID 24851008
(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
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
4-methoxy-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334752
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
7-(3-chlorophenyl)-13-methyl-3-sulfanylidene-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),5,10(15)-trien-8-one
CID 2029754
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
7,13-dimethyl-4-pyridin-4-yl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4893682

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSc1nc2sc3c(c2c2n[nH]c(=S)n12)CCN(C)C3.
What is the InChIKey of 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?
The InChIKey is FOALRXGKKDYRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5S3/c1-16-4-3-6-7(5-16)20-10-8(6)9-14-15-11(18)17(9)12(13-10)19-2/h3-5H2,1-2H3,(H,15,18).
What are the key properties of 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?
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 has a molecular weight of 323.47 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 948058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).