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

C10H9Cl2N3O2S — CID 116656414

IUPACpropan-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
SMILESCC(C)OC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H9Cl2N3O2S/c1-4(2)17-10(16)13-7-5(11)3-6(12)8-9(7)15-18-14-8/h3-4H,1-2H3,(H,13,16)
InChIKeyWSYNBKPJMUAGNX-UHFFFAOYSA-N
MW306.17 g/mol
LogP4.68
Rot. Bonds2

About 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

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 (PubChem CID 116656414) has the molecular formula C10H9Cl2N3O2S and a molecular weight of 306.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID116656414
Molecular FormulaC10H9Cl2N3O2S
Molecular Weight306.17 g/mol
Exact Mass304.98
IUPAC Namepropan-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
SMILESCC(C)OC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C10H9Cl2N3O2S/c1-4(2)17-10(16)13-7-5(11)3-6(12)8-9(7)15-18-14-8/h3-4H,1-2H3,(H,13,16)
InChIKeyWSYNBKPJMUAGNX-UHFFFAOYSA-N
XLogP4.68
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.17
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

(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
4-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-3-methoxybutanamide
CID 103154758
3-(aminomethyl)-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pentanamide
CID 81075951
5-amino-N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)pyrazine-2-carboxamide
CID 107375951
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
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
N-(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)-2-methylpyrrolidine-3-carboxamide
CID 79388665
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
propan-2-yl N-(2,6-dichloropyrimidin-4-yl)carbamate
CID 131748063
propan-2-yl N-(4,6-dichloro-2-phenylpyrimidin-5-yl)carbamate
CID 3852548
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
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 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?
The InChIKey is WSYNBKPJMUAGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2N3O2S/c1-4(2)17-10(16)13-7-5(11)3-6(12)8-9(7)15-18-14-8/h3-4H,1-2H3,(H,13,16).
What are the key properties of 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?
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 has a molecular weight of 306.17 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 116656414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).