2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

C15H17ClN2S2 — CID 66146450

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CSc3cccc(Cl)c3)sc21
InChIInChI=1S/C15H17ClN2S2/c1-17-12-6-3-7-13-15(12)20-14(18-13)9-19-11-5-2-4-10(16)8-11/h2,4-5,8,12,17H,3,6-7,9H2,1H3
InChIKeyVRVJAKKVSUWCTG-UHFFFAOYSA-N
MW324.90 g/mol
LogP4.69
Rot. Bonds4

About 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine

2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (PubChem CID 66146450) has the molecular formula C15H17ClN2S2 and a molecular weight of 324.90 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
PubChem CID66146450
Molecular FormulaC15H17ClN2S2
Molecular Weight324.90 g/mol
Exact Mass324.05
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
SMILESCNC1CCCc2nc(CSc3cccc(Cl)c3)sc21
InChIInChI=1S/C15H17ClN2S2/c1-17-12-6-3-7-13-15(12)20-14(18-13)9-19-11-5-2-4-10(16)8-11/h2,4-5,8,12,17H,3,6-7,9H2,1H3
InChIKeyVRVJAKKVSUWCTG-UHFFFAOYSA-N
XLogP4.69
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine with MolForge

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Related Compounds

N-methyl-2-[(2-methylphenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66096142
2-[(3-methoxyphenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079690
2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
CID 66147078
N-methyl-2-(propylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 65128529
2-[(3-chlorophenyl)sulfanylmethyl]-5,5-dimethyl-6,7-dihydro-4H-1,3-benzothiazol-7-ol
CID 66145818
N-methyl-2-(phenoxymethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62717405
2-(2-bromo-5-chlorophenyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 66159303
2-(3,3-dimethylbutyl)-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 114211917
2-[(3-chloro-2-fluorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 82790267
N-methyl-2-thiophen-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62079681
2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-5,6,7,8-tetrahydroquinazolin-4-amine
CID 66148327
2-[(3-bromophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine
CID 62080238

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine (CID 66146450) is 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is CNC1CCCc2nc(CSc3cccc(Cl)c3)sc21.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
The InChIKey is VRVJAKKVSUWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S2/c1-17-12-6-3-7-13-15(12)20-14(18-13)9-19-11-5-2-4-10(16)8-11/h2,4-5,8,12,17H,3,6-7,9H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine?
2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine has a molecular weight of 324.90 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-7-amine is sourced from PubChem (CID 66146450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).