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

C16H20ClN3S — CID 62985641

IUPAC2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C16H20ClN3S/c1-10(11-6-8-12(17)9-7-11)20(2)16-19-14-5-3-4-13(18)15(14)21-16/h6-10,13H,3-5,18H2,1-2H3
InChIKeyZCLCRRVGLQAXHE-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.33
Rot. Bonds3

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

2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (PubChem CID 62985641) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
PubChem CID62985641
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine
SMILESCC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(N)CCC2
InChIInChI=1S/C16H20ClN3S/c1-10(11-6-8-12(17)9-7-11)20(2)16-19-14-5-3-4-13(18)15(14)21-16/h6-10,13H,3-5,18H2,1-2H3
InChIKeyZCLCRRVGLQAXHE-UHFFFAOYSA-N
XLogP4.33
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine (CID 62985641) is 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is CC(c1ccc(Cl)cc1)N(C)c1nc2c(s1)C(N)CCC2.
What is the InChIKey of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
The InChIKey is ZCLCRRVGLQAXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-10(11-6-8-12(17)9-7-11)20(2)16-19-14-5-3-4-13(18)15(14)21-16/h6-10,13H,3-5,18H2,1-2H3.
What are the key properties of 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine?
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine has a molecular weight of 321.88 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62985641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).