1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine

C10H24N4S2 — CID 154503933

IUPAC1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
SMILESCC(N)N1CCNCCSSCCNCC1
InChIInChI=1S/C10H24N4S2/c1-10(11)14-6-2-12-4-8-15-16-9-5-13-3-7-14/h10,12-13H,2-9,11H2,1H3
InChIKeyDTSSAAIINGMRJM-UHFFFAOYSA-N
MW264.46 g/mol
LogP0.17
Rot. Bonds1

About 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine

1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine (PubChem CID 154503933) has the molecular formula C10H24N4S2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine.

Molecular Properties

Compound Name1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
PubChem CID154503933
Molecular FormulaC10H24N4S2
Molecular Weight264.46 g/mol
Exact Mass264.14
IUPAC Name1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
SMILESCC(N)N1CCNCCSSCCNCC1
InChIInChI=1S/C10H24N4S2/c1-10(11)14-6-2-12-4-8-15-16-9-5-13-3-7-14/h10,12-13H,2-9,11H2,1H3
InChIKeyDTSSAAIINGMRJM-UHFFFAOYSA-N
XLogP0.17
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3,13,13-Tetramethyl-1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine
CID 19044943
2-[2-[Ethyl(2-sulfanylethyl)amino]ethylamino]ethanethiol
CID 59912905
N'-[2-[2-(dimethylamino)ethyldisulfanyl]ethyl]-N,N-dimethyl-N'-[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine
CID 89213549
1-(1,4,7,10-Tetrazacyclododec-1-yl)ethanethiol
CID 134260983
2-Amino-2-[[2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
CID 134313988
2-Amino-2-[[2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 134314005
(2S)-2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292702
(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292703
2-amino-2-[[(2R)-2-amino-2-(methylamino)-3-sulfanylpropyl]amino]-3-(methylamino)propane-1-thiol
CID 139292845
(2S)-2-amino-2-[[2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
CID 139292849
(2S)-2-amino-2-[[(2R)-2-amino-2-(ethylamino)-3-sulfanylpropyl]amino]-3-(ethylamino)propane-1-thiol
CID 142296417
N,N-dimethyl-N',N'-bis[2-[2-(methylamino)ethyldisulfanyl]ethyl]ethane-1,2-diamine;ethane
CID 143744841

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The IUPAC name of 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine (CID 154503933) is 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine.
What is the SMILES notation for 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The canonical SMILES for 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine is CC(N)N1CCNCCSSCCNCC1.
What is the InChIKey of 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
The InChIKey is DTSSAAIINGMRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H24N4S2/c1-10(11)14-6-2-12-4-8-15-16-9-5-13-3-7-14/h10,12-13H,2-9,11H2,1H3.
What are the key properties of 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine?
1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine has a molecular weight of 264.46 g/mol, XLogP of 0.17, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-dithia-5,8,11-triazacyclotridec-8-yl)ethanamine is sourced from PubChem (CID 154503933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).