5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C19H21ClN4S2 — CID 2817156

IUPAC5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C19H21ClN4S2/c1-3-21-17-16-14-8-9-24(2)10-15(14)26-18(16)23-19(22-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,21,22,23)
InChIKeyDRFKXKZJRZEGFR-UHFFFAOYSA-N
MW404.99 g/mol
LogP5.06
Rot. Bonds5

About 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 2817156) has the molecular formula C19H21ClN4S2 and a molecular weight of 404.99 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID2817156
Molecular FormulaC19H21ClN4S2
Molecular Weight404.99 g/mol
Exact Mass404.09
IUPAC Name5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(C)C3
InChIInChI=1S/C19H21ClN4S2/c1-3-21-17-16-14-8-9-24(2)10-15(14)26-18(16)23-19(22-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,21,22,23)
InChIKeyDRFKXKZJRZEGFR-UHFFFAOYSA-N
XLogP5.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.99
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 2817156) is 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is CCNc1nc(SCc2ccc(Cl)cc2)nc2sc3c(c12)CCN(C)C3.
What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is DRFKXKZJRZEGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S2/c1-3-21-17-16-14-8-9-24(2)10-15(14)26-18(16)23-19(22-17)25-11-12-4-6-13(20)7-5-12/h4-7H,3,8-11H2,1-2H3,(H,21,22,23).
What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 404.99 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylsulfanyl]-N-ethyl-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 2817156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).