2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol

C12H15Cl2N3OS — CID 81413535

IUPAC2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3OS/c1-3-12(2,6-18)5-15-9-7(13)4-8(14)10-11(9)17-19-16-10/h4,15,18H,3,5-6H2,1-2H3
InChIKeyORTSRTALYDVHON-UHFFFAOYSA-N
MW320.25 g/mol
LogP4.54
Rot. Bonds5

About 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol

2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol (PubChem CID 81413535) has the molecular formula C12H15Cl2N3OS and a molecular weight of 320.25 g/mol. Its IUPAC name is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol.

Molecular Properties

Compound Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol
PubChem CID81413535
Molecular FormulaC12H15Cl2N3OS
Molecular Weight320.25 g/mol
Exact Mass319.03
IUPAC Name2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol
SMILESCCC(C)(CO)CNc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H15Cl2N3OS/c1-3-12(2,6-18)5-15-9-7(13)4-8(14)10-11(9)17-19-16-10/h4,15,18H,3,5-6H2,1-2H3
InChIKeyORTSRTALYDVHON-UHFFFAOYSA-N
XLogP4.54
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-ethylbutanamide
CID 115431859
3,5-dichloro-N-(3-methoxy-3-methylbutyl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
CID 103033401
tert-butyl 3-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]propanoate
CID 103252570
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
(2R)-2-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3,3-dimethylbutanamide
CID 103928865
2-methyl-2-[(2,3,5,6-tetrafluoroanilino)methyl]butan-1-ol
CID 107643682
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
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
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
3,5-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
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
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]furan-3-carboxylic acid
CID 103252554

Frequently Asked Questions

What is the IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol?
The IUPAC name of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol (CID 81413535) is 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol.
What is the SMILES notation for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol?
The canonical SMILES for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol is CCC(C)(CO)CNc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol?
The InChIKey is ORTSRTALYDVHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3OS/c1-3-12(2,6-18)5-15-9-7(13)4-8(14)10-11(9)17-19-16-10/h4,15,18H,3,5-6H2,1-2H3.
What are the key properties of 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol?
2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol has a molecular weight of 320.25 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]methyl]-2-methylbutan-1-ol is sourced from PubChem (CID 81413535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).