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

C9H10Cl2N4S — CID 103388866

IUPAC2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
SMILESCC(CN)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H10Cl2N4S/c1-4(3-12)13-7-5(10)2-6(11)8-9(7)15-16-14-8/h2,4,13H,3,12H2,1H3
InChIKeyDQLLMPAWCPCVDV-UHFFFAOYSA-N
MW277.18 g/mol
LogP3.48
Rot. Bonds3

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

2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine (PubChem CID 103388866) has the molecular formula C9H10Cl2N4S and a molecular weight of 277.18 g/mol. Its IUPAC name is 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
PubChem CID103388866
Molecular FormulaC9H10Cl2N4S
Molecular Weight277.18 g/mol
Exact Mass276.00
IUPAC Name2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine
SMILESCC(CN)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C9H10Cl2N4S/c1-4(3-12)13-7-5(10)2-6(11)8-9(7)15-16-14-8/h2,4,13H,3,12H2,1H3
InChIKeyDQLLMPAWCPCVDV-UHFFFAOYSA-N
XLogP3.48
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

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
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
3,5-dichloro-N-(1,1-difluoropropan-2-yl)-8lambda4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 102868932
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
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
5-chloro-1-N-[2-[di(propan-2-yl)amino]ethyl]-6-fluorobenzene-1,2,4-triamine
CID 103552503
5-chloro-1-N-[5-(diethylamino)pentan-2-yl]-6-fluorobenzene-1,2,4-triamine
CID 103552520
5-chloro-1-N-[4-(dimethylamino)butan-2-yl]-6-fluorobenzene-1,2,4-triamine
CID 103552862
5-chloro-1-N-[2-(dimethylamino)propyl]-6-fluorobenzene-1,2,4-triamine
CID 103552970

Frequently Asked Questions

What is the IUPAC name of 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine?
The IUPAC name of 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine (CID 103388866) is 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine?
The canonical SMILES for 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine is CC(CN)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine?
The InChIKey is DQLLMPAWCPCVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4S/c1-4(3-12)13-7-5(10)2-6(11)8-9(7)15-16-14-8/h2,4,13H,3,12H2,1H3.
What are the key properties of 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine?
2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine has a molecular weight of 277.18 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)propane-1,2-diamine is sourced from PubChem (CID 103388866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).