1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide

C16H12F2N2S — CID 107920707

IUPAC1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2Cc2cccc(F)c2F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-3-1-2-12(15(13)18)9-20-7-6-10-8-11(16(19)21)4-5-14(10)20/h1-8H,9H2,(H2,19,21)
InChIKeyNMEPINLMNINYAC-UHFFFAOYSA-N
MW302.35 g/mol
LogP3.60
Rot. Bonds3

About 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide

1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide (PubChem CID 107920707) has the molecular formula C16H12F2N2S and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
PubChem CID107920707
Molecular FormulaC16H12F2N2S
Molecular Weight302.35 g/mol
Exact Mass302.07
IUPAC Name1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide
SMILESNC(=S)c1ccc2c(ccn2Cc2cccc(F)c2F)c1
InChIInChI=1S/C16H12F2N2S/c17-13-3-1-2-12(15(13)18)9-20-7-6-10-8-11(16(19)21)4-5-14(10)20/h1-8H,9H2,(H2,19,21)
InChIKeyNMEPINLMNINYAC-UHFFFAOYSA-N
XLogP3.60
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 53.60
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-[(5-fluoro-2-methylphenyl)methyl]indole-5-carbothioamide
CID 107920699
1-[(3-hydroxyphenyl)methyl]indole-5-carbothioamide
CID 107920653
1-[(4-chloro-3-fluorophenyl)methyl]indole-5-carbothioamide
CID 107920577
1-[(6-methyl-2-pyridinyl)methyl]indole-5-carbothioamide
CID 107920643
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
CID 114653749
1-(2,2,2-trifluoroethyl)indole-5-carbothioamide
CID 107920497
1-[(2-chlorophenyl)methyl]indole-6-carbothioamide
CID 107917358
1-[2-(2-hydroxyethoxy)ethyl]indole-5-carbothioamide
CID 114016010
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]indole
CID 116623355
1-(2-methylsulfonylethyl)indole-5-carbothioamide
CID 114016002
1-[(2,4-difluorophenyl)methyl]indole-5-carboximidamide
CID 142911354

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide (CID 107920707) is 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide is NC(=S)c1ccc2c(ccn2Cc2cccc(F)c2F)c1.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide?
The InChIKey is NMEPINLMNINYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2N2S/c17-13-3-1-2-12(15(13)18)9-20-7-6-10-8-11(16(19)21)4-5-14(10)20/h1-8H,9H2,(H2,19,21).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide?
1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide has a molecular weight of 302.35 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-difluorophenyl)methyl]indole-5-carbothioamide is sourced from PubChem (CID 107920707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).