2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C16H26N2S3 — CID 115388340

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(C3SCCSC3CC)sc21
InChIInChI=1S/C16H26N2S3/c1-3-8-17-11-6-5-7-12-14(11)21-16(18-12)15-13(4-2)19-9-10-20-15/h11,13,15,17H,3-10H2,1-2H3
InChIKeyLCUQRZSIHOUYRK-UHFFFAOYSA-N
MW342.60 g/mol
LogP4.82
Rot. Bonds5

About 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 115388340) has the molecular formula C16H26N2S3 and a molecular weight of 342.60 g/mol. Its IUPAC name is 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID115388340
Molecular FormulaC16H26N2S3
Molecular Weight342.60 g/mol
Exact Mass342.13
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCCCNC1CCCc2nc(C3SCCSC3CC)sc21
InChIInChI=1S/C16H26N2S3/c1-3-8-17-11-6-5-7-12-14(11)21-16(18-12)15-13(4-2)19-9-10-20-15/h11,13,15,17H,3-10H2,1-2H3
InChIKeyLCUQRZSIHOUYRK-UHFFFAOYSA-N
XLogP4.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

2-butyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 79411549
2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 115388344
2-(1-methoxypropyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 116727681
2-(4,4-dimethylpiperidin-1-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62931707
N-propyl-2-pyridin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62078950
3-methyl-4-[7-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]piperazin-2-one
CID 63607372
2-(6-methyl-3-pyridinyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 104823158
2-(2,6-dimethylmorpholin-4-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62749698
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 104961167
2-ethyl-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 115705607
2-(3-ethyl-1,4-dithian-2-yl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 115388342
2-(4-bromothiophen-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62090771

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 115388340) is 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CCCNC1CCCc2nc(C3SCCSC3CC)sc21.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is LCUQRZSIHOUYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S3/c1-3-8-17-11-6-5-7-12-14(11)21-16(18-12)15-13(4-2)19-9-10-20-15/h11,13,15,17H,3-10H2,1-2H3.
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 342.60 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 115388340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).