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

C16H18Cl2N2S — CID 64976478

IUPAC2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCCNC1CCCc2sc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C16H18Cl2N2S/c1-2-8-19-13-4-3-5-14-15(13)20-16(21-14)10-6-7-11(17)12(18)9-10/h6-7,9,13,19H,2-5,8H2,1H3
InChIKeyOTUHBJBCWIAIST-UHFFFAOYSA-N
MW341.31 g/mol
LogP5.49
Rot. Bonds4

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

2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 64976478) has the molecular formula C16H18Cl2N2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID64976478
Molecular FormulaC16H18Cl2N2S
Molecular Weight341.31 g/mol
Exact Mass340.06
IUPAC Name2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCCNC1CCCc2sc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C16H18Cl2N2S/c1-2-8-19-13-4-3-5-14-15(13)20-16(21-14)10-6-7-11(17)12(18)9-10/h6-7,9,13,19H,2-5,8H2,1H3
InChIKeyOTUHBJBCWIAIST-UHFFFAOYSA-N
XLogP5.49
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.31
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methylphenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976016
2-(6-methoxy-3-pyridinyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 114938177
N-propyl-2-pyrimidin-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976044
2-(3-bromo-4-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115568095
2-(2-fluoro-5-methylphenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 107931877
2-(2-methylpyrimidin-4-yl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 115528200
2-cyclobutyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64984578
2-(3,5-dichloro-2-pyridinyl)-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 79779919
2-cyclooctyl-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 80609684
4-[4-(methylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]benzene-1,2-diol
CID 136889181
N-ethyl-2-(5-ethylthiophen-2-yl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64976596
2-(4-fluorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 64975528

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 64976478) is 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCCNC1CCCc2sc(-c3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is OTUHBJBCWIAIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2S/c1-2-8-19-13-4-3-5-14-15(13)20-16(21-14)10-6-7-11(17)12(18)9-10/h6-7,9,13,19H,2-5,8H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 341.31 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 64976478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).