N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine

C14H9Cl2N3S — CID 71815573

IUPACN-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine
SMILESClc1ccc(Nc2n[nH]c3c2Cc2sccc2-3)cc1Cl
InChIInChI=1S/C14H9Cl2N3S/c15-10-2-1-7(5-11(10)16)17-14-9-6-12-8(3-4-20-12)13(9)18-19-14/h1-5H,6H2,(H2,17,18,19)
InChIKeyQXPISWTWGLBWCA-UHFFFAOYSA-N
MW322.22 g/mol
LogP5.09
Rot. Bonds2

About N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine

N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine (PubChem CID 71815573) has the molecular formula C14H9Cl2N3S and a molecular weight of 322.22 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine
PubChem CID71815573
Molecular FormulaC14H9Cl2N3S
Molecular Weight322.22 g/mol
Exact Mass320.99
IUPAC NameN-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine
SMILESClc1ccc(Nc2n[nH]c3c2Cc2sccc2-3)cc1Cl
InChIInChI=1S/C14H9Cl2N3S/c15-10-2-1-7(5-11(10)16)17-14-9-6-12-8(3-4-20-12)13(9)18-19-14/h1-5H,6H2,(H2,17,18,19)
InChIKeyQXPISWTWGLBWCA-UHFFFAOYSA-N
XLogP5.09
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.22
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine?
The IUPAC name of N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine (CID 71815573) is N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine.
What is the SMILES notation for N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine?
The canonical SMILES for N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine is Clc1ccc(Nc2n[nH]c3c2Cc2sccc2-3)cc1Cl.
What is the InChIKey of N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine?
The InChIKey is QXPISWTWGLBWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2N3S/c15-10-2-1-7(5-11(10)16)17-14-9-6-12-8(3-4-20-12)13(9)18-19-14/h1-5H,6H2,(H2,17,18,19).
What are the key properties of N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine?
N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine has a molecular weight of 322.22 g/mol, XLogP of 5.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraen-5-amine is sourced from PubChem (CID 71815573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).