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

C13H7Cl3FN3S — CID 114841952

IUPAC3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cc(Cl)ccc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H7Cl3FN3S/c14-7-2-1-6(10(17)3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyJJLABIOLXOTPIC-UHFFFAOYSA-N
MW362.64 g/mol
LogP6.12
Rot. Bonds3

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

3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 114841952) has the molecular formula C13H7Cl3FN3S and a molecular weight of 362.64 g/mol. Its IUPAC name is 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID114841952
Molecular FormulaC13H7Cl3FN3S
Molecular Weight362.64 g/mol
Exact Mass360.94
IUPAC Name3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESFc1cc(Cl)ccc1CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C13H7Cl3FN3S/c14-7-2-1-6(10(17)3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2
InChIKeyJJLABIOLXOTPIC-UHFFFAOYSA-N
XLogP6.12
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.64
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)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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Related Compounds

3,5-dichloro-N-[(3-methyl-2-pyridinyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 115981921
N-[(4-chloro-2-fluorophenyl)methyl]thiophen-3-amine
CID 114842454
N-[(4-chloro-2-fluorophenyl)methyl]-6-fluoropyridin-3-amine
CID 102609742
5,7-dichloro-N-[(2,4-difluorophenyl)methyl]-2,1,3-benzothiadiazol-4-amine
CID 43740909
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
2-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-4,6-difluoroaniline
CID 114841541
N-[(4-bromo-2-fluorophenyl)methyl]-2,4-dichloroaniline
CID 43242981
N-[(4-chloro-2-fluorophenyl)methyl]-1,3-benzothiazol-6-amine
CID 107804043
2-chloro-N-[(2,4-dichlorophenyl)methyl]-4,6-difluoroaniline
CID 83081309
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
[4-[(4-chloro-2-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 110170598
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

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 114841952) is 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)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-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is Fc1cc(Cl)ccc1CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is JJLABIOLXOTPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FN3S/c14-7-2-1-6(10(17)3-7)5-18-11-8(15)4-9(16)12-13(11)20-21-19-12/h1-4,18H,5H2.
What are the key properties of 3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 362.64 g/mol, XLogP of 6.12, 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-[(4-chloro-2-fluorophenyl)methyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 114841952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).