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

C12H15Cl2N3O2S — CID 103179110

IUPAC3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOCCCOCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3O2S/c1-18-4-2-5-19-6-3-15-10-8(13)7-9(14)11-12(10)17-20-16-11/h7,15H,2-6H2,1H3
InChIKeyKXTCCOZSCDEXNI-UHFFFAOYSA-N
MW336.24 g/mol
LogP4.18
Rot. Bonds8

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

3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 103179110) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-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-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID103179110
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Name3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCOCCCOCCNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3O2S/c1-18-4-2-5-19-6-3-15-10-8(13)7-9(14)11-12(10)17-20-16-11/h7,15H,2-6H2,1H3
InChIKeyKXTCCOZSCDEXNI-UHFFFAOYSA-N
XLogP4.18
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-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

2,6-dichloro-4-fluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103179366
2,6-dichloro-1-N-[2-(2-methoxyethoxy)ethyl]benzene-1,4-diamine
CID 106890231
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
3-chloro-N-[2-(3-methoxypropoxy)ethyl]-5-(trifluoromethyl)aniline
CID 103179547
propan-2-yl N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)carbamate
CID 116656414
3,4-difluoro-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 103178421
2,6-dichloro-N-(2-methoxyethyl)-4-nitroaniline
CID 104916965
5,7-dichloro-N-[2-(3-methylbutoxy)ethyl]-2,1,3-benzothiadiazol-4-amine
CID 65474670
3,5-dichloro-6-[3-(2-methoxyethoxy)propoxy]-N-propylpyridin-2-amine
CID 103408318
3,5-dichloro-2-N-ethyl-6-N-[4-(2-methoxyethoxy)butyl]pyridine-2,6-diamine
CID 102759816
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
3-bromo-N-[2-(3-methoxypropoxy)ethyl]aniline
CID 62566662

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-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-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 103179110) is 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-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-[2-(3-methoxypropoxy)ethyl]-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-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is COCCCOCCNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is KXTCCOZSCDEXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c1-18-4-2-5-19-6-3-15-10-8(13)7-9(14)11-12(10)17-20-16-11/h7,15H,2-6H2,1H3.
What are the key properties of 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 336.24 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2-(3-methoxypropoxy)ethyl]-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 103179110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).