2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

C16H26N2S3 — CID 115388344

IUPAC2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCC1SCCSC1c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C16H26N2S3/c1-5-12-14(20-7-6-19-12)15-18-11-9-16(2,3)8-10(17-4)13(11)21-15/h10,12,14,17H,5-9H2,1-4H3
InChIKeyPIVPKABFUYKUQI-UHFFFAOYSA-N
MW342.60 g/mol
LogP4.68
Rot. Bonds3

About 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine

2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (PubChem CID 115388344) 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,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
PubChem CID115388344
Molecular FormulaC16H26N2S3
Molecular Weight342.60 g/mol
Exact Mass342.13
IUPAC Name2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
SMILESCCC1SCCSC1c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C16H26N2S3/c1-5-12-14(20-7-6-19-12)15-18-11-9-16(2,3)8-10(17-4)13(11)21-15/h10,12,14,17H,5-9H2,1-4H3
InChIKeyPIVPKABFUYKUQI-UHFFFAOYSA-N
XLogP4.68
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.60
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3-ethyl-1,4-dithian-2-yl)-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 115388342
N,5,5-trimethyl-2-(oxan-4-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62387018
N,5,5-trimethyl-2-(1,4-oxathian-2-yl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 79969937
2-(3-ethyl-1,4-dithian-2-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 115388340
2-N-cyclopropyl-2-N-ethyl-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
CID 62750758
2-(1-methoxyethyl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 79616254
N,5,5-trimethyl-2-(methylsulfanylmethyl)-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62693627
2-(azepan-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62751071
2-(3-methoxypentan-3-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 116774476
2-(2-ethylpiperidin-1-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 62750247
2-cycloheptyl-N-ethyl-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 65398906
2-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine
CID 115346941

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The IUPAC name of 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine (CID 115388344) is 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is CCC1SCCSC1c1nc2c(s1)C(NC)CC(C)(C)C2.
What is the InChIKey of 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
The InChIKey is PIVPKABFUYKUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S3/c1-5-12-14(20-7-6-19-12)15-18-11-9-16(2,3)8-10(17-4)13(11)21-15/h10,12,14,17H,5-9H2,1-4H3.
What are the key properties of 2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine?
2-(3-ethyl-1,4-dithian-2-yl)-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine has a molecular weight of 342.60 g/mol, XLogP of 4.68, 3 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,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-amine is sourced from PubChem (CID 115388344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).