8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

C18H19N3S — CID 142730543

IUPAC8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESCCCNc1nc2nc3c(c(-c4ccccc4)c2s1)CCC3
InChIInChI=1S/C18H19N3S/c1-2-11-19-18-21-17-16(22-18)15(12-7-4-3-5-8-12)13-9-6-10-14(13)20-17/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20,21)
InChIKeyNEWZPSFLMSCPBW-UHFFFAOYSA-N
MW309.44 g/mol
LogP4.67
Rot. Bonds4

About 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine

8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (PubChem CID 142730543) has the molecular formula C18H19N3S and a molecular weight of 309.44 g/mol. Its IUPAC name is 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.

Molecular Properties

Compound Name8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
PubChem CID142730543
Molecular FormulaC18H19N3S
Molecular Weight309.44 g/mol
Exact Mass309.13
IUPAC Name8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine
SMILESCCCNc1nc2nc3c(c(-c4ccccc4)c2s1)CCC3
InChIInChI=1S/C18H19N3S/c1-2-11-19-18-21-17-16(22-18)15(12-7-4-3-5-8-12)13-9-6-10-14(13)20-17/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20,21)
InChIKeyNEWZPSFLMSCPBW-UHFFFAOYSA-N
XLogP4.67
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The IUPAC name of 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine (CID 142730543) is 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine.
What is the SMILES notation for 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The canonical SMILES for 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is CCCNc1nc2nc3c(c(-c4ccccc4)c2s1)CCC3.
What is the InChIKey of 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
The InChIKey is NEWZPSFLMSCPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S/c1-2-11-19-18-21-17-16(22-18)15(12-7-4-3-5-8-12)13-9-6-10-14(13)20-17/h3-5,7-8H,2,6,9-11H2,1H3,(H,19,20,21).
What are the key properties of 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine?
8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine has a molecular weight of 309.44 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-N-propyl-6-thia-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,4,7-tetraen-5-amine is sourced from PubChem (CID 142730543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).