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

C12H10F2N2S — CID 114653749

IUPAC1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1cccc(F)c1F
InChIInChI=1S/C12H10F2N2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1-6H,7H2,(H2,15,17)
InChIKeyLEZCPPDITAYVFH-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.45
Rot. Bonds3

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

1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide (PubChem CID 114653749) has the molecular formula C12H10F2N2S and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
PubChem CID114653749
Molecular FormulaC12H10F2N2S
Molecular Weight252.29 g/mol
Exact Mass252.05
IUPAC Name1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide
SMILESNC(=S)c1cccn1Cc1cccc(F)c1F
InChIInChI=1S/C12H10F2N2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1-6H,7H2,(H2,15,17)
InChIKeyLEZCPPDITAYVFH-UHFFFAOYSA-N
XLogP2.45
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide?
The IUPAC name of 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide (CID 114653749) is 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide.
What is the SMILES notation for 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide?
The canonical SMILES for 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide is NC(=S)c1cccn1Cc1cccc(F)c1F.
What is the InChIKey of 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide?
The InChIKey is LEZCPPDITAYVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1-6H,7H2,(H2,15,17).
What are the key properties of 1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide?
1-[(2,3-difluorophenyl)methyl]pyrrole-2-carbothioamide has a molecular weight of 252.29 g/mol, XLogP of 2.45, 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]pyrrole-2-carbothioamide is sourced from PubChem (CID 114653749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).