4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

C18H19N5S — CID 25093448

IUPAC4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3cccc(CCN)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H19N5S/c1-11-10-21-17-16(20-2)22-14-9-15(24-18(14)23(11)17)13-5-3-4-12(8-13)6-7-19/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22)
InChIKeyVSEFBGXIMFQPOP-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.46
Rot. Bonds4

About 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine

4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (PubChem CID 25093448) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
PubChem CID25093448
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC Name4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine
SMILESCNc1nc2cc(-c3cccc(CCN)c3)sc2n2c(C)cnc12
InChIInChI=1S/C18H19N5S/c1-11-10-21-17-16(20-2)22-14-9-15(24-18(14)23(11)17)13-5-3-4-12(8-13)6-7-19/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22)
InChIKeyVSEFBGXIMFQPOP-UHFFFAOYSA-N
XLogP3.46
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The IUPAC name of 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine (CID 25093448) is 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine.
What is the SMILES notation for 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The canonical SMILES for 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is CNc1nc2cc(-c3cccc(CCN)c3)sc2n2c(C)cnc12.
What is the InChIKey of 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
The InChIKey is VSEFBGXIMFQPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-11-10-21-17-16(20-2)22-14-9-15(24-18(14)23(11)17)13-5-3-4-12(8-13)6-7-19/h3-5,8-10H,6-7,19H2,1-2H3,(H,20,22).
What are the key properties of 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine?
4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine has a molecular weight of 337.45 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)phenyl]-N,12-dimethyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-amine is sourced from PubChem (CID 25093448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).