14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate

C16H16N3S3- — CID 7633161

IUPAC14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate
SMILESCSc1nc([S-])c2sc3nc(C(C)C)c4c(c3c2n1)CCC4
InChIInChI=1S/C16H17N3S3/c1-7(2)11-9-6-4-5-8(9)10-12-13(22-15(10)17-11)14(20)19-16(18-12)21-3/h7H,4-6H2,1-3H3,(H,18,19,20)/p-1
InChIKeyFLDQJIFUWKXKPT-UHFFFAOYSA-M
MW346.53 g/mol
LogP4.48
Rot. Bonds2

About 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate

14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate (PubChem CID 7633161) has the molecular formula C16H16N3S3- and a molecular weight of 346.53 g/mol. Its IUPAC name is 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate.

Molecular Properties

Compound Name14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate
PubChem CID7633161
Molecular FormulaC16H16N3S3-
Molecular Weight346.53 g/mol
Exact Mass346.05
IUPAC Name14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate
SMILESCSc1nc([S-])c2sc3nc(C(C)C)c4c(c3c2n1)CCC4
InChIInChI=1S/C16H17N3S3/c1-7(2)11-9-6-4-5-8(9)10-12-13(22-15(10)17-11)14(20)19-16(18-12)21-3/h7H,4-6H2,1-3H3,(H,18,19,20)/p-1
InChIKeyFLDQJIFUWKXKPT-UHFFFAOYSA-M
XLogP4.48
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.53
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate?
The IUPAC name of 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate (CID 7633161) is 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate.
What is the SMILES notation for 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate?
The canonical SMILES for 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate is CSc1nc([S-])c2sc3nc(C(C)C)c4c(c3c2n1)CCC4.
What is the InChIKey of 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate?
The InChIKey is FLDQJIFUWKXKPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H17N3S3/c1-7(2)11-9-6-4-5-8(9)10-12-13(22-15(10)17-11)14(20)19-16(18-12)21-3/h7H,4-6H2,1-3H3,(H,18,19,20)/p-1.
What are the key properties of 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate?
14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate has a molecular weight of 346.53 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-methylsulfanyl-7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaene-12-thiolate is sourced from PubChem (CID 7633161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).