4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

C16H13BrN2S2 — CID 66161211

IUPAC4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H13BrN2S2/c17-12-2-1-3-14(8-12)20-10-16-19-15(9-21-16)11-4-6-13(18)7-5-11/h1-9H,10,18H2
InChIKeyCVHSLVLAWNKVIK-UHFFFAOYSA-N
MW377.33 g/mol
LogP5.45
Rot. Bonds4

About 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline

4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (PubChem CID 66161211) has the molecular formula C16H13BrN2S2 and a molecular weight of 377.33 g/mol. Its IUPAC name is 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.

Molecular Properties

Compound Name4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
PubChem CID66161211
Molecular FormulaC16H13BrN2S2
Molecular Weight377.33 g/mol
Exact Mass375.97
IUPAC Name4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
SMILESNc1ccc(-c2csc(CSc3cccc(Br)c3)n2)cc1
InChIInChI=1S/C16H13BrN2S2/c17-12-2-1-3-14(8-12)20-10-16-19-15(9-21-16)11-4-6-13(18)7-5-11/h1-9H,10,18H2
InChIKeyCVHSLVLAWNKVIK-UHFFFAOYSA-N
XLogP5.45
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The IUPAC name of 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline (CID 66161211) is 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline.
What is the SMILES notation for 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The canonical SMILES for 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is Nc1ccc(-c2csc(CSc3cccc(Br)c3)n2)cc1.
What is the InChIKey of 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
The InChIKey is CVHSLVLAWNKVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2S2/c17-12-2-1-3-14(8-12)20-10-16-19-15(9-21-16)11-4-6-13(18)7-5-11/h1-9H,10,18H2.
What are the key properties of 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline?
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline has a molecular weight of 377.33 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline is sourced from PubChem (CID 66161211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).