1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide

C17H15FN2S — CID 107920699

IUPAC1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
SMILESCc1ccc(F)cc1Cn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C17H15FN2S/c1-11-2-4-15(18)9-14(11)10-20-7-6-12-8-13(17(19)21)3-5-16(12)20/h2-9H,10H2,1H3,(H2,19,21)
InChIKeyRUYIZQOTVKWTSJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.77
Rot. Bonds3

About 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide

1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide (PubChem CID 107920699) has the molecular formula C17H15FN2S and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
PubChem CID107920699
Molecular FormulaC17H15FN2S
Molecular Weight298.39 g/mol
Exact Mass298.09
IUPAC Name1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
SMILESCc1ccc(F)cc1Cn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C17H15FN2S/c1-11-2-4-15(18)9-14(11)10-20-7-6-12-8-13(17(19)21)3-5-16(12)20/h2-9H,10H2,1H3,(H2,19,21)
InChIKeyRUYIZQOTVKWTSJ-UHFFFAOYSA-N
XLogP3.77
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920515
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
[4-fluoro-2-[(5-methylindol-1-yl)methyl]phenyl]methanamine
CID 64764833
1-[(2,4-difluorophenyl)methyl]indole-5-carboximidamide
CID 142911354
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(2-chloro-5-fluorophenyl)methyl]-5-methylindole
CID 102620300
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide (CID 107920699) is 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide is Cc1ccc(F)cc1Cn1ccc2cc(C(N)=S)ccc21.
What is the InChIKey of 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide?
The InChIKey is RUYIZQOTVKWTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2S/c1-11-2-4-15(18)9-14(11)10-20-7-6-12-8-13(17(19)21)3-5-16(12)20/h2-9H,10H2,1H3,(H2,19,21).
What are the key properties of 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide?
1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide has a molecular weight of 298.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).