7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

C13H23N3S2 — CID 112666322

IUPAC7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)CCSC)sc21
InChIInChI=1S/C13H23N3S2/c1-4-14-10-6-5-7-11-12(10)18-13(15-11)16(2)8-9-17-3/h10,14H,4-9H2,1-3H3
InChIKeyMIIIFKWVBDZYPC-UHFFFAOYSA-N
MW285.48 g/mol
LogP2.93
Rot. Bonds6

About 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine

7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 112666322) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID112666322
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC Name7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCCNC1CCCc2nc(N(C)CCSC)sc21
InChIInChI=1S/C13H23N3S2/c1-4-14-10-6-5-7-11-12(10)18-13(15-11)16(2)8-9-17-3/h10,14H,4-9H2,1-3H3
InChIKeyMIIIFKWVBDZYPC-UHFFFAOYSA-N
XLogP2.93
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 112666322) is 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CCNC1CCCc2nc(N(C)CCSC)sc21.
What is the InChIKey of 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is MIIIFKWVBDZYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-4-14-10-6-5-7-11-12(10)18-13(15-11)16(2)8-9-17-3/h10,14H,4-9H2,1-3H3.
What are the key properties of 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 285.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-ethyl-2-N-methyl-2-N-(2-methylsulfanylethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 112666322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).