N-(5-butylsulfanyl-12-ethyl-12-methyl-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

C21H34N4OS2 — CID 4241713

IUPACN-(5-butylsulfanyl-12-ethyl-12-methyl-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
SMILESCCCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C21H34N4OS2/c1-6-8-12-27-20-23-18(22-10-9-11-25(4)5)17-15-13-21(3,7-2)26-14-16(15)28-19(17)24-20/h6-14H2,1-5H3,(H,22,23,24)
InChIKeyKYXAJDYQBKXAKG-UHFFFAOYSA-N
MW422.66 g/mol
LogP5.19
Rot. Bonds10

About N-(5-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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 4241713) has the molecular formula C21H34N4OS2 and a molecular weight of 422.66 g/mol. Its IUPAC name is N-(5-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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 CID4241713
Molecular FormulaC21H34N4OS2
Molecular Weight422.66 g/mol
Exact Mass422.22
IUPAC NameN-(5-butylsulfanyl-12-ethyl-12-methyl-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
SMILESCCCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3
InChIInChI=1S/C21H34N4OS2/c1-6-8-12-27-20-23-18(22-10-9-11-25(4)5)17-15-13-21(3,7-2)26-14-16(15)28-19(17)24-20/h6-14H2,1-5H3,(H,22,23,24)
InChIKeyKYXAJDYQBKXAKG-UHFFFAOYSA-N
XLogP5.19
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(5-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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 4241713) is N-(5-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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 CCCCSc1nc(NCCCN(C)C)c2c3c(sc2n1)COC(C)(CC)C3.
What is the InChIKey of N-(5-butylsulfanyl-12-ethyl-12-methyl-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 KYXAJDYQBKXAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS2/c1-6-8-12-27-20-23-18(22-10-9-11-25(4)5)17-15-13-21(3,7-2)26-14-16(15)28-19(17)24-20/h6-14H2,1-5H3,(H,22,23,24).
What are the key properties of N-(5-butylsulfanyl-12-ethyl-12-methyl-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-butylsulfanyl-12-ethyl-12-methyl-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 422.66 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butylsulfanyl-12-ethyl-12-methyl-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 4241713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).