4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide

C15H15FN2OS — CID 114483888

IUPAC4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSc1cc(N)cc(F)c1
InChIInChI=1S/C15H15FN2OS/c1-9-4-10(15(18)19)2-3-11(9)8-20-14-6-12(16)5-13(17)7-14/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyHLACYLXDLKPXSW-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds4

About 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide

4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide (PubChem CID 114483888) has the molecular formula C15H15FN2OS and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
PubChem CID114483888
Molecular FormulaC15H15FN2OS
Molecular Weight290.36 g/mol
Exact Mass290.09
IUPAC Name4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSc1cc(N)cc(F)c1
InChIInChI=1S/C15H15FN2OS/c1-9-4-10(15(18)19)2-3-11(9)8-20-14-6-12(16)5-13(17)7-14/h2-7H,8,17H2,1H3,(H2,18,19)
InChIKeyHLACYLXDLKPXSW-UHFFFAOYSA-N
XLogP3.11
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
CID 114479218
4-[(4-amino-2,6-difluorophenyl)sulfanylmethyl]-3-fluorobenzamide
CID 61358680
methyl 2-[(3-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 82975983
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
CID 114479212
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3-methylbenzamide
CID 136987448
4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
CID 114483896
4-[(2-amino-5-methylphenyl)sulfanylmethyl]-3-fluorobenzamide
CID 79142380
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
CID 114485858
4-[(3-fluorophenoxy)methyl]-3-methylbenzamide
CID 114486229

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide?
The IUPAC name of 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide (CID 114483888) is 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide.
What is the SMILES notation for 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide?
The canonical SMILES for 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CSc1cc(N)cc(F)c1.
What is the InChIKey of 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide?
The InChIKey is HLACYLXDLKPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS/c1-9-4-10(15(18)19)2-3-11(9)8-20-14-6-12(16)5-13(17)7-14/h2-7H,8,17H2,1H3,(H2,18,19).
What are the key properties of 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide?
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide has a molecular weight of 290.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide is sourced from PubChem (CID 114483888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).