2-(3-chloro-4-fluorophenyl)ethanethioamide

C8H7ClFNS — CID 82671537

IUPAC2-(3-chloro-4-fluorophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNS/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H2,11,12)
InChIKeyYQPXSCUMQMKRCV-UHFFFAOYSA-N
MW203.67 g/mol
LogP2.31
Rot. Bonds2

About 2-(3-chloro-4-fluorophenyl)ethanethioamide

2-(3-chloro-4-fluorophenyl)ethanethioamide (PubChem CID 82671537) has the molecular formula C8H7ClFNS and a molecular weight of 203.67 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)ethanethioamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)ethanethioamide
PubChem CID82671537
Molecular FormulaC8H7ClFNS
Molecular Weight203.67 g/mol
Exact Mass203.00
IUPAC Name2-(3-chloro-4-fluorophenyl)ethanethioamide
SMILESNC(=S)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C8H7ClFNS/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H2,11,12)
InChIKeyYQPXSCUMQMKRCV-UHFFFAOYSA-N
XLogP2.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-fluorophenyl)methanesulfinic acid
CID 165449429
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515
3-amino-1-(3-chloro-4-fluorophenyl)butan-2-one
CID 103042495
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
2-[4-[(4-chloro-2-fluorophenyl)methoxy]phenyl]ethanethioamide
CID 114849176
3-[(3-chloro-4-fluorophenyl)methyl-cyclopropylamino]propanethioamide
CID 103038003
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
1-(3-chloro-4-fluorophenyl)-4,4,4-trifluorobutan-2-one
CID 103039327
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
1-[(3-chloro-4-fluorophenyl)methyl]piperidine-4-carbothioamide
CID 103038018
3-(3-chloro-4-fluoroanilino)butanethioamide
CID 82086360
N'-[(3-chloro-4-fluorophenyl)methyl]oxamide
CID 115191859

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)ethanethioamide?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)ethanethioamide (CID 82671537) is 2-(3-chloro-4-fluorophenyl)ethanethioamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)ethanethioamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)ethanethioamide is NC(=S)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)ethanethioamide?
The InChIKey is YQPXSCUMQMKRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNS/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3H,4H2,(H2,11,12).
What are the key properties of 2-(3-chloro-4-fluorophenyl)ethanethioamide?
2-(3-chloro-4-fluorophenyl)ethanethioamide has a molecular weight of 203.67 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)ethanethioamide is sourced from PubChem (CID 82671537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).