3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline

C10H9FN2S2 — CID 43303709

IUPAC3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cscn2)c(F)c1
InChIInChI=1S/C10H9FN2S2/c11-9-3-7(12)1-2-10(9)15-5-8-4-14-6-13-8/h1-4,6H,5,12H2
InChIKeyAPHOMJBHQFIPAK-UHFFFAOYSA-N
MW240.33 g/mol
LogP3.16
Rot. Bonds3

About 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline

3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline (PubChem CID 43303709) has the molecular formula C10H9FN2S2 and a molecular weight of 240.33 g/mol. Its IUPAC name is 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
PubChem CID43303709
Molecular FormulaC10H9FN2S2
Molecular Weight240.33 g/mol
Exact Mass240.02
IUPAC Name3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2cscn2)c(F)c1
InChIInChI=1S/C10H9FN2S2/c11-9-3-7(12)1-2-10(9)15-5-8-4-14-6-13-8/h1-4,6H,5,12H2
InChIKeyAPHOMJBHQFIPAK-UHFFFAOYSA-N
XLogP3.16
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 53.16
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

4-methyl-2-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79142963
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399
2-methyl-6-(1,3-thiazol-4-ylmethylsulfanyl)aniline
CID 79147482
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
3-fluoro-4-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
CID 64785904
3-fluoro-4-(imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)aniline
CID 43303479
4-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 163560062
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
4-[(4-chlorophenyl)sulfanylmethyl]-1,3-thiazole
CID 91538393
4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-3-fluoroaniline
CID 114218156

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline (CID 43303709) is 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline is Nc1ccc(SCc2cscn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
The InChIKey is APHOMJBHQFIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2S2/c11-9-3-7(12)1-2-10(9)15-5-8-4-14-6-13-8/h1-4,6H,5,12H2.
What are the key properties of 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline?
3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline has a molecular weight of 240.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1,3-thiazol-4-ylmethylsulfanyl)aniline is sourced from PubChem (CID 43303709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).