N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide

C9H9ClFNS — CID 57281551

IUPACN-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide
SMILESCC(NC=S)c1ccc(F)cc1Cl
InChIInChI=1S/C9H9ClFNS/c1-6(12-5-13)8-3-2-7(11)4-9(8)10/h2-6H,1H3,(H,12,13)
InChIKeyCNOVMCUVXZLMCW-UHFFFAOYSA-N
MW217.70 g/mol
LogP3.09
Rot. Bonds3

About N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide

N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide (PubChem CID 57281551) has the molecular formula C9H9ClFNS and a molecular weight of 217.70 g/mol. Its IUPAC name is N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide.

Molecular Properties

Compound NameN-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide
PubChem CID57281551
Molecular FormulaC9H9ClFNS
Molecular Weight217.70 g/mol
Exact Mass217.01
IUPAC NameN-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide
SMILESCC(NC=S)c1ccc(F)cc1Cl
InChIInChI=1S/C9H9ClFNS/c1-6(12-5-13)8-3-2-7(11)4-9(8)10/h2-6H,1H3,(H,12,13)
InChIKeyCNOVMCUVXZLMCW-UHFFFAOYSA-N
XLogP3.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.09
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

N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 43766668
N-[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]methanesulfonamide
CID 95632056
2,4,6-trichloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 43773688
2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-phenylethanamine
CID 43755948
methyl 2-[1-(2-chloro-4-fluorophenyl)ethylamino]propanoate
CID 60781995
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
2-bromo-3-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]aniline
CID 103478123
2-bromo-N-[1-(2-chloro-4-fluorophenyl)ethyl]-5-fluoroaniline
CID 107633412
4-[1-(2-chloro-4-fluorophenyl)ethylamino]phenol
CID 43790400
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-(2,4-dimethylphenyl)ethanamine
CID 63449279

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide?
The IUPAC name of N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide (CID 57281551) is N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide.
What is the SMILES notation for N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide?
The canonical SMILES for N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide is CC(NC=S)c1ccc(F)cc1Cl.
What is the InChIKey of N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide?
The InChIKey is CNOVMCUVXZLMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNS/c1-6(12-5-13)8-3-2-7(11)4-9(8)10/h2-6H,1H3,(H,12,13).
What are the key properties of N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide?
N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide has a molecular weight of 217.70 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chloro-4-fluorophenyl)ethyl]methanethioamide is sourced from PubChem (CID 57281551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).