1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one

C13H26N4OS — CID 11543789

IUPAC1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one
SMILESCCN1CCCN(CC)CCNC(=S)C(=O)NCC1
InChIInChI=1S/C13H26N4OS/c1-3-16-8-5-9-17(4-2)11-7-15-13(19)12(18)14-6-10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyDLUSTVRYRGBYNO-UHFFFAOYSA-N
MW286.44 g/mol
LogP0.07
Rot. Bonds2

About 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one

1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one (PubChem CID 11543789) has the molecular formula C13H26N4OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one.

Molecular Properties

Compound Name1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one
PubChem CID11543789
Molecular FormulaC13H26N4OS
Molecular Weight286.44 g/mol
Exact Mass286.18
IUPAC Name1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one
SMILESCCN1CCCN(CC)CCNC(=S)C(=O)NCC1
InChIInChI=1S/C13H26N4OS/c1-3-16-8-5-9-17(4-2)11-7-15-13(19)12(18)14-6-10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19)
InChIKeyDLUSTVRYRGBYNO-UHFFFAOYSA-N
XLogP0.07
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one?
The IUPAC name of 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one (CID 11543789) is 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one.
What is the SMILES notation for 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one?
The canonical SMILES for 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one is CCN1CCCN(CC)CCNC(=S)C(=O)NCC1.
What is the InChIKey of 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one?
The InChIKey is DLUSTVRYRGBYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4OS/c1-3-16-8-5-9-17(4-2)11-7-15-13(19)12(18)14-6-10-16/h3-11H2,1-2H3,(H,14,18)(H,15,19).
What are the key properties of 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one?
1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one has a molecular weight of 286.44 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-diethyl-6-sulfanylidene-1,4,7,10-tetrazacyclotridecan-5-one is sourced from PubChem (CID 11543789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).