3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline

C16H14N2S2 — CID 71670229

IUPAC3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H14N2S2/c17-13-7-4-8-14(9-13)19-11-16-18-15(10-20-16)12-5-2-1-3-6-12/h1-10H,11,17H2
InChIKeyDMFCNIREXUMDPW-UHFFFAOYSA-N
MW298.44 g/mol
LogP4.68
Rot. Bonds4

About 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline

3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline (PubChem CID 71670229) has the molecular formula C16H14N2S2 and a molecular weight of 298.44 g/mol. Its IUPAC name is 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
PubChem CID71670229
Molecular FormulaC16H14N2S2
Molecular Weight298.44 g/mol
Exact Mass298.06
IUPAC Name3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline
SMILESNc1cccc(SCc2nc(-c3ccccc3)cs2)c1
InChIInChI=1S/C16H14N2S2/c17-13-7-4-8-14(9-13)19-11-16-18-15(10-20-16)12-5-2-1-3-6-12/h1-10H,11,17H2
InChIKeyDMFCNIREXUMDPW-UHFFFAOYSA-N
XLogP4.68
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66073148
4-[2-[(3-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66161211
3-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153901
3-[2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66053301
4-[2-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66144973
3-[(3-phenyl-1,2-oxazol-5-yl)methylsulfanyl]aniline
CID 79133760
4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153900
3-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]aniline
CID 61308455
4-(3-bromophenyl)-2-[(4-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79832250
3-[2-(methylsulfonylmethyl)-1,3-thiazol-4-yl]aniline
CID 62474009
O-[(4-phenyl-1,3-thiazol-2-yl)methyl]hydroxylamine
CID 39241198
2,3-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)butan-2-amine
CID 79820016

Frequently Asked Questions

What is the IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline?
The IUPAC name of 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline (CID 71670229) is 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline is Nc1cccc(SCc2nc(-c3ccccc3)cs2)c1.
What is the InChIKey of 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline?
The InChIKey is DMFCNIREXUMDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2S2/c17-13-7-4-8-14(9-13)19-11-16-18-15(10-20-16)12-5-2-1-3-6-12/h1-10H,11,17H2.
What are the key properties of 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline?
3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline has a molecular weight of 298.44 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-phenyl-1,3-thiazol-2-yl)methylsulfanyl]aniline is sourced from PubChem (CID 71670229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).