N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine

C18H28N4OS2 — CID 2008482

IUPACN-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H28N4OS2/c1-6-24-17-20-15(19-8-7-9-22(4)5)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h6-11H2,1-5H3,(H,19,20,21)
InChIKeyWXOSZOVXNWNEKO-UHFFFAOYSA-N
MW380.58 g/mol
LogP4.02
Rot. Bonds7

About N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine

N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 2008482) has the molecular formula C18H28N4OS2 and a molecular weight of 380.58 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID2008482
Molecular FormulaC18H28N4OS2
Molecular Weight380.58 g/mol
Exact Mass380.17
IUPAC NameN-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3
InChIInChI=1S/C18H28N4OS2/c1-6-24-17-20-15(19-8-7-9-22(4)5)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h6-11H2,1-5H3,(H,19,20,21)
InChIKeyWXOSZOVXNWNEKO-UHFFFAOYSA-N
XLogP4.02
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine (CID 2008482) is N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine is CCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(C)C3.
What is the InChIKey of N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is WXOSZOVXNWNEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4OS2/c1-6-24-17-20-15(19-8-7-9-22(4)5)14-12-10-18(2,3)23-11-13(12)25-16(14)21-17/h6-11H2,1-5H3,(H,19,20,21).
What are the key properties of N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 380.58 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-12,12-dimethyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2008482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).