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

C16H19BrN2S2 — CID 66056909

IUPAC2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CSc3ccc(Br)cc3)nc21
InChIInChI=1S/C16H19BrN2S2/c1-2-18-13-4-3-5-14-16(13)19-15(21-14)10-20-12-8-6-11(17)7-9-12/h6-9,13,18H,2-5,10H2,1H3
InChIKeyGVTSCFBNTXAMRP-UHFFFAOYSA-N
MW383.38 g/mol
LogP5.18
Rot. Bonds5

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

2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (PubChem CID 66056909) has the molecular formula C16H19BrN2S2 and a molecular weight of 383.38 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
PubChem CID66056909
Molecular FormulaC16H19BrN2S2
Molecular Weight383.38 g/mol
Exact Mass382.02
IUPAC Name2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine
SMILESCCNC1CCCc2sc(CSc3ccc(Br)cc3)nc21
InChIInChI=1S/C16H19BrN2S2/c1-2-18-13-4-3-5-14-16(13)19-15(21-14)10-20-12-8-6-11(17)7-9-12/h6-9,13,18H,2-5,10H2,1H3
InChIKeyGVTSCFBNTXAMRP-UHFFFAOYSA-N
XLogP5.18
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The IUPAC name of 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine (CID 66056909) is 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine.
What is the SMILES notation for 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The canonical SMILES for 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is CCNC1CCCc2sc(CSc3ccc(Br)cc3)nc21.
What is the InChIKey of 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
The InChIKey is GVTSCFBNTXAMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S2/c1-2-18-13-4-3-5-14-16(13)19-15(21-14)10-20-12-8-6-11(17)7-9-12/h6-9,13,18H,2-5,10H2,1H3.
What are the key properties of 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine?
2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine has a molecular weight of 383.38 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfanylmethyl]-N-ethyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-amine is sourced from PubChem (CID 66056909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).