1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine

C12H6Cl2F2N4S — CID 115507082

IUPAC1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H6Cl2F2N4S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-8-2-4(15)1-7(16)9(8)17/h1-3,18H,17H2
InChIKeyLDNBDLVUGFTHKL-UHFFFAOYSA-N
MW347.18 g/mol
LogP5.32
Rot. Bonds2

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

1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine (PubChem CID 115507082) has the molecular formula C12H6Cl2F2N4S and a molecular weight of 347.18 g/mol. Its IUPAC name is 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine
PubChem CID115507082
Molecular FormulaC12H6Cl2F2N4S
Molecular Weight347.18 g/mol
Exact Mass345.97
IUPAC Name1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)cc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H6Cl2F2N4S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-8-2-4(15)1-7(16)9(8)17/h1-3,18H,17H2
InChIKeyLDNBDLVUGFTHKL-UHFFFAOYSA-N
XLogP5.32
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.18
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine?
The IUPAC name of 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine (CID 115507082) is 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine is Nc1c(F)cc(F)cc1Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine?
The InChIKey is LDNBDLVUGFTHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F2N4S/c13-5-3-6(14)11-12(20-21-19-11)10(5)18-8-2-4(15)1-7(16)9(8)17/h1-3,18H,17H2.
What are the key properties of 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine?
1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine has a molecular weight of 347.18 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,5-difluorobenzene-1,2-diamine is sourced from PubChem (CID 115507082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).