3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C15H11Cl2N3S — CID 115328348

IUPAC3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESC=C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)c1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c1-9(10-5-3-2-4-6-10)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h2-7,18H,1,8H2
InChIKeyNCUGTJZVHVGORN-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.85
Rot. Bonds4

About 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 115328348) has the molecular formula C15H11Cl2N3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound Name3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID115328348
Molecular FormulaC15H11Cl2N3S
Molecular Weight336.25 g/mol
Exact Mass335.01
IUPAC Name3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESC=C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)c1ccccc1
InChIInChI=1S/C15H11Cl2N3S/c1-9(10-5-3-2-4-6-10)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h2-7,18H,1,8H2
InChIKeyNCUGTJZVHVGORN-UHFFFAOYSA-N
XLogP5.85
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 115328348) is 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is C=C(CNc1c(Cl)cc(Cl)c2c1N=S=N2)c1ccccc1.
What is the InChIKey of 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is NCUGTJZVHVGORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3S/c1-9(10-5-3-2-4-6-10)8-18-13-11(16)7-12(17)14-15(13)20-21-19-14/h2-7,18H,1,8H2.
What are the key properties of 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 336.25 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(2-phenylprop-2-enyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 115328348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).