1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide

C12H14ClFN2S — CID 102855938

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1,3-4,10H,2,5-7H2,(H2,15,17)
InChIKeyAULLPZWKCVTNAV-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.73
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide

1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide (PubChem CID 102855938) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
PubChem CID102855938
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1,3-4,10H,2,5-7H2,(H2,15,17)
InChIKeyAULLPZWKCVTNAV-UHFFFAOYSA-N
XLogP2.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 52.73
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-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
CID 103046598
1-[(2-chloro-3-fluorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 112652370
1-[[3-(aminomethyl)-2-fluorophenyl]methyl]piperidine-2-carboxamide
CID 107113264
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]ethanol
CID 113345056
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
1-[(3-carbamothioyl-2-fluorophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 107115446
1-[(2-chlorophenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036297
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-amine
CID 24904568
2-[1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclohexan-1-one
CID 102855965
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide (CID 102855938) is 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The InChIKey is AULLPZWKCVTNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2S/c13-9-4-1-3-8(11(9)14)7-16-6-2-5-10(16)12(15)17/h1,3-4,10H,2,5-7H2,(H2,15,17).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide has a molecular weight of 272.78 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 102855938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).