2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide

C12H14F2N2S — CID 107934597

IUPAC2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H14F2N2S/c1-7-3-2-6-16(7)9-5-4-8(12(15)17)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H2,15,17)
InChIKeyNAUQXQPVIBIVMA-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.59
Rot. Bonds2

About 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide

2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 107934597) has the molecular formula C12H14F2N2S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID107934597
Molecular FormulaC12H14F2N2S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCC1CCCN1c1ccc(C(N)=S)c(F)c1F
InChIInChI=1S/C12H14F2N2S/c1-7-3-2-6-16(7)9-5-4-8(12(15)17)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H2,15,17)
InChIKeyNAUQXQPVIBIVMA-UHFFFAOYSA-N
XLogP2.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.59
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 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 107934597) is 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide is CC1CCCN1c1ccc(C(N)=S)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is NAUQXQPVIBIVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2S/c1-7-3-2-6-16(7)9-5-4-8(12(15)17)10(13)11(9)14/h4-5,7H,2-3,6H2,1H3,(H2,15,17).
What are the key properties of 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide?
2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 256.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107934597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).