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

C14H15ClN2S2 — CID 66147078

IUPAC2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(CSc3cccc(Cl)c3)nc21
InChIInChI=1S/C14H15ClN2S2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1,3-4,7,11H,2,5-6,8,16H2
InChIKeySHZJOQLLLPQQHB-UHFFFAOYSA-N
MW310.88 g/mol
LogP4.42
Rot. Bonds3

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

2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 66147078) has the molecular formula C14H15ClN2S2 and a molecular weight of 310.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID66147078
Molecular FormulaC14H15ClN2S2
Molecular Weight310.88 g/mol
Exact Mass310.04
IUPAC Name2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESNC1CCCc2sc(CSc3cccc(Cl)c3)nc21
InChIInChI=1S/C14H15ClN2S2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1,3-4,7,11H,2,5-6,8,16H2
InChIKeySHZJOQLLLPQQHB-UHFFFAOYSA-N
XLogP4.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.88
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 66147078) is 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is NC1CCCc2sc(CSc3cccc(Cl)c3)nc21.
What is the InChIKey of 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is SHZJOQLLLPQQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2S2/c15-9-3-1-4-10(7-9)18-8-13-17-14-11(16)5-2-6-12(14)19-13/h1,3-4,7,11H,2,5-6,8,16H2.
What are the key properties of 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 310.88 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)sulfanylmethyl]-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66147078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).