1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide

C12H14ClFN2S — CID 103046598

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2S/c13-9-3-4-10(14)8(6-9)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7H2,(H2,15,17)
InChIKeyHMANFXBITSMYHN-UHFFFAOYSA-N
MW272.78 g/mol
LogP2.73
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide

1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide (PubChem CID 103046598) has the molecular formula C12H14ClFN2S and a molecular weight of 272.78 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
PubChem CID103046598
Molecular FormulaC12H14ClFN2S
Molecular Weight272.78 g/mol
Exact Mass272.06
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1Cc1cc(Cl)ccc1F
InChIInChI=1S/C12H14ClFN2S/c13-9-3-4-10(14)8(6-9)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7H2,(H2,15,17)
InChIKeyHMANFXBITSMYHN-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]pyrrolidine-2-carbothioamide
CID 102855938
1-[(3-chloro-2-fluorophenyl)methyl]piperidine-2-carbothioamide
CID 102855939
1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 114850863
1-[(2,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
CID 171323663
1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine-2-carbothioamide
CID 102876775
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
2-[1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 114866950
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 175978099
1-[(5-chloro-2-fluorophenyl)methyl]-N'-hydroxypiperidine-3-carboximidamide
CID 103046735
1-[(5-chloro-2-methoxyphenyl)methyl]-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035987
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-2-carbothioamide
CID 65323152
2-(2-chloroethyl)-1-[(5-chloro-2-fluorophenyl)methyl]piperidine
CID 103049964

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide (CID 103046598) is 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
The InChIKey is HMANFXBITSMYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2S/c13-9-3-4-10(14)8(6-9)7-16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5,7H2,(H2,15,17).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide?
1-[(5-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-[(5-chloro-2-fluorophenyl)methyl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 103046598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).