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

C17H16N2S — CID 107920515

IUPAC1-[(2-methylphenyl)methyl]indole-5-carbothioamide
SMILESCc1ccccc1Cn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C17H16N2S/c1-12-4-2-3-5-15(12)11-19-9-8-13-10-14(17(18)20)6-7-16(13)19/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyXZPABNOCVUQFFR-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.63
Rot. Bonds3

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

1-[(2-methylphenyl)methyl]indole-5-carbothioamide (PubChem CID 107920515) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]indole-5-carbothioamide
PubChem CID107920515
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name1-[(2-methylphenyl)methyl]indole-5-carbothioamide
SMILESCc1ccccc1Cn1ccc2cc(C(N)=S)ccc21
InChIInChI=1S/C17H16N2S/c1-12-4-2-3-5-15(12)11-19-9-8-13-10-14(17(18)20)6-7-16(13)19/h2-10H,11H2,1H3,(H2,18,20)
InChIKeyXZPABNOCVUQFFR-UHFFFAOYSA-N
XLogP3.63
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.63
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-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
CID 107920707
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
methyl 1-[(2-ethoxycarbonylphenyl)methyl]indole-5-carboxylate
CID 142044532
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
1-[(2-bromophenyl)methyl]-N'-hydroxyindole-5-carboximidamide
CID 107920837
1-[(1-ethylpyrazol-4-yl)methyl]indole-5-carbothioamide
CID 107920654
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
CID 156703131
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(2-methylphenyl)methyl]indole-5-carbothioamide (CID 107920515) is 1-[(2-methylphenyl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(2-methylphenyl)methyl]indole-5-carbothioamide is Cc1ccccc1Cn1ccc2cc(C(N)=S)ccc21.
What is the InChIKey of 1-[(2-methylphenyl)methyl]indole-5-carbothioamide?
The InChIKey is XZPABNOCVUQFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-4-2-3-5-15(12)11-19-9-8-13-10-14(17(18)20)6-7-16(13)19/h2-10H,11H2,1H3,(H2,18,20).
What are the key properties of 1-[(2-methylphenyl)methyl]indole-5-carbothioamide?
1-[(2-methylphenyl)methyl]indole-5-carbothioamide has a molecular weight of 280.40 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).