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

C13H7Cl2F2N3S — CID 105403169

IUPAC3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cc(F)cc(CNc2c(Cl)cc(Cl)c3c2N=S=N3)c1
InChIInChI=1S/C13H7Cl2F2N3S/c14-9-4-10(15)12-13(20-21-19-12)11(9)18-5-6-1-7(16)3-8(17)2-6/h1-4,18H,5H2
InChIKeyOHFAVCHBYLQVMU-UHFFFAOYSA-N
MW346.19 g/mol
LogP5.61
Rot. Bonds3

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

3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 105403169) has the molecular formula C13H7Cl2F2N3S and a molecular weight of 346.19 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID105403169
Molecular FormulaC13H7Cl2F2N3S
Molecular Weight346.19 g/mol
Exact Mass344.97
IUPAC Name3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cc(F)cc(CNc2c(Cl)cc(Cl)c3c2N=S=N3)c1
InChIInChI=1S/C13H7Cl2F2N3S/c14-9-4-10(15)12-13(20-21-19-12)11(9)18-5-6-1-7(16)3-8(17)2-6/h1-4,18H,5H2
InChIKeyOHFAVCHBYLQVMU-UHFFFAOYSA-N
XLogP5.61
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.19
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 105403169) is 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-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-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Fc1cc(F)cc(CNc2c(Cl)cc(Cl)c3c2N=S=N3)c1.
What is the InChIKey of 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is OHFAVCHBYLQVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F2N3S/c14-9-4-10(15)12-13(20-21-19-12)11(9)18-5-6-1-7(16)3-8(17)2-6/h1-4,18H,5H2.
What are the key properties of 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 346.19 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3,5-difluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 105403169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).