5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione

C10H20N6OS2 — CID 20632647

IUPAC5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCOCCN2CNC(=S)NC2)CN1
InChIInChI=1S/C10H20N6OS2/c18-9-11-5-15(6-12-9)1-3-17-4-2-16-7-13-10(19)14-8-16/h1-8H2,(H2,11,12,18)(H2,13,14,19)
InChIKeyOIGQTRWBTJDTCA-UHFFFAOYSA-N
MW304.45 g/mol
LogP-1.61
Rot. Bonds6

About 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione

5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione (PubChem CID 20632647) has the molecular formula C10H20N6OS2 and a molecular weight of 304.45 g/mol. Its IUPAC name is 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione.

Molecular Properties

Compound Name5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione
PubChem CID20632647
Molecular FormulaC10H20N6OS2
Molecular Weight304.45 g/mol
Exact Mass304.11
IUPAC Name5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione
SMILESS=C1NCN(CCOCCN2CNC(=S)NC2)CN1
InChIInChI=1S/C10H20N6OS2/c18-9-11-5-15(6-12-9)1-3-17-4-2-16-7-13-10(19)14-8-16/h1-8H2,(H2,11,12,18)(H2,13,14,19)
InChIKeyOIGQTRWBTJDTCA-UHFFFAOYSA-N
XLogP-1.61
TPSA63.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 5-1.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione with MolForge

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Related Compounds

Morpholine-4-carbothioic acid (3-morpholin-4-yl-propyl)-amide
CID 2725457
1,3-Bis(3-morpholin-4-ylpropyl)thiourea
CID 4056941
1,3-Bis(morpholin-4-ylmethyl)thiourea
CID 3454724
N-(morpholine-4-carbothioyl)morpholine-4-carbothioamide
CID 20321644
5-(3-Morpholin-4-ylpropyl)-1,4,5,6-tetrahydro-1,3,5-triazine-2-thiol
CID 1510318
N-(piperidine-1-carbothioyl)morpholine-4-carbothioamide
CID 85782263
Tetrahydro-5-(2-(4-morpholinyl)ethyl)-1,3,5-triazine-2(1H)-thione
CID 1510319
2(1H)-Pyrimidinethione, tetrahydro-1-(4-morpholinylmethyl)-
CID 5369296
1,3-Bis(2-morpholin-4-ylethyl)thiourea
CID 4376353
Dimorpholin-4-ylmethylthiourea
CID 21537596
N-[4-(morpholine-4-carbothioylamino)butyl]morpholine-4-carbothioamide
CID 4642648
N~1~,N~2~-Bis[(morpholin-4-yl)methyl]ethanebis(thioamide)
CID 5133740

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione?
The IUPAC name of 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione (CID 20632647) is 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione.
What is the SMILES notation for 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione?
The canonical SMILES for 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione is S=C1NCN(CCOCCN2CNC(=S)NC2)CN1.
What is the InChIKey of 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione?
The InChIKey is OIGQTRWBTJDTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N6OS2/c18-9-11-5-15(6-12-9)1-3-17-4-2-16-7-13-10(19)14-8-16/h1-8H2,(H2,11,12,18)(H2,13,14,19).
What are the key properties of 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione?
5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione has a molecular weight of 304.45 g/mol, XLogP of -1.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(4-sulfanylidene-1,3,5-triazinan-1-yl)ethoxy]ethyl]-1,3,5-triazinane-2-thione is sourced from PubChem (CID 20632647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).