N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

C19H30N4OS2 — CID 4540037

IUPACN',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(SC)nc2sc3c(c12)CC(C)(CC)OC3
InChIInChI=1S/C19H30N4OS2/c1-6-19(4)11-13-14(12-24-19)26-17-15(13)16(21-18(22-17)25-5)20-9-10-23(7-2)8-3/h6-12H2,1-5H3,(H,20,21,22)
InChIKeyFVUFULVRAYSFFQ-UHFFFAOYSA-N
MW394.61 g/mol
LogP4.41
Rot. Bonds8

About N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (PubChem CID 4540037) has the molecular formula C19H30N4OS2 and a molecular weight of 394.61 g/mol. Its IUPAC name is N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
PubChem CID4540037
Molecular FormulaC19H30N4OS2
Molecular Weight394.61 g/mol
Exact Mass394.19
IUPAC NameN',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESCCN(CC)CCNc1nc(SC)nc2sc3c(c12)CC(C)(CC)OC3
InChIInChI=1S/C19H30N4OS2/c1-6-19(4)11-13-14(12-24-19)26-17-15(13)16(21-18(22-17)25-5)20-9-10-23(7-2)8-3/h6-12H2,1-5H3,(H,20,21,22)
InChIKeyFVUFULVRAYSFFQ-UHFFFAOYSA-N
XLogP4.41
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.61
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (CID 4540037) is N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is CCN(CC)CCNc1nc(SC)nc2sc3c(c12)CC(C)(CC)OC3.
What is the InChIKey of N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The InChIKey is FVUFULVRAYSFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS2/c1-6-19(4)11-13-14(12-24-19)26-17-15(13)16(21-18(22-17)25-5)20-9-10-23(7-2)8-3/h6-12H2,1-5H3,(H,20,21,22).
What are the key properties of N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine has a molecular weight of 394.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-(12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 4540037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).