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

C9H7Cl2F2N3S — CID 102868932

IUPAC3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F
InChIInChI=1S/C9H7Cl2F2N3S/c1-3(9(12)13)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2-3,9,14H,1H3
InChIKeyKSBGOTXBPTYXOE-UHFFFAOYSA-N
MW298.15 g/mol
LogP4.79
Rot. Bonds3

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

3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 102868932) has the molecular formula C9H7Cl2F2N3S and a molecular weight of 298.15 g/mol. Its IUPAC name is 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-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-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID102868932
Molecular FormulaC9H7Cl2F2N3S
Molecular Weight298.15 g/mol
Exact Mass296.97
IUPAC Name3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F
InChIInChI=1S/C9H7Cl2F2N3S/c1-3(9(12)13)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2-3,9,14H,1H3
InChIKeyKSBGOTXBPTYXOE-UHFFFAOYSA-N
XLogP4.79
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-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

4-Chloro-5-(3,3-difluoropyrrolidin-1-yl)benzene-1,2-diamine dihydrochloride
CID 67958019
3,5-Dichloro-4-(4,4-difluoropiperidin-1-yl)benzene-1,2-diamine
CID 153360369
3,5-dichloro-4-(4,4-difluoropiperidin-1-yl)-1-N-methylbenzene-1,2-diamine
CID 153360486
N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-(2,2,2-trifluoroethylamino)acetamide
CID 79264365
2-amino-N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793219
3,5-dichloro-N-(2-fluoroethyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 80695029
3,5-dichloro-N-(3-fluoropropyl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 81105913
2-[[(3,5-Dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103252566
2-[[(3,5-Dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367349
N-(3,5-dichloro-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2,2-difluoroacetamide
CID 103515045
5-chloro-6-fluoro-1-N-propan-2-ylbenzene-1,2,4-triamine
CID 103552489
1-N-butan-2-yl-5-chloro-6-fluorobenzene-1,2,4-triamine
CID 103552491

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-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-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 102868932) is 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-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-(1,1-difluoropropan-2-yl)-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-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is CC(Nc1c(Cl)cc(Cl)c2c1N=S=N2)C(F)F.
What is the InChIKey of 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is KSBGOTXBPTYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F2N3S/c1-3(9(12)13)14-6-4(10)2-5(11)7-8(6)16-17-15-7/h2-3,9,14H,1H3.
What are the key properties of 3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 298.15 g/mol, XLogP of 4.79, 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-(1,1-difluoropropan-2-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 102868932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).