2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide

C16H16ClFN2S — CID 63673566

IUPAC2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C16H16ClFN2S/c1-10(12-5-3-4-6-14(12)17)20(2)15-8-7-11(18)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyNKHJKKMNWSUWDA-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.31
Rot. Bonds4

About 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide

2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide (PubChem CID 63673566) has the molecular formula C16H16ClFN2S and a molecular weight of 322.84 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
PubChem CID63673566
Molecular FormulaC16H16ClFN2S
Molecular Weight322.84 g/mol
Exact Mass322.07
IUPAC Name2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide
SMILESCC(c1ccccc1Cl)N(C)c1ccc(F)cc1C(N)=S
InChIInChI=1S/C16H16ClFN2S/c1-10(12-5-3-4-6-14(12)17)20(2)15-8-7-11(18)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21)
InChIKeyNKHJKKMNWSUWDA-UHFFFAOYSA-N
XLogP4.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.31
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

5-bromo-2-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114891742
(1R)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorophenyl]ethanol
CID 63371749
2-[1-(2-chlorophenyl)ethylamino]-5-fluorobenzenecarbothioamide
CID 63673035
4-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylbenzenecarbothioamide
CID 81269946
2-[1-cyclopropylethyl(methyl)amino]-5-fluorobenzenecarbothioamide
CID 55232697
2-bromo-6-[1-(2-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114882370
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-methylbenzenecarboximidamide
CID 107930491
4-chloro-1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylbenzene-1,2-diamine
CID 55141046
5-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 115488566
(1S)-1-[2-[1-(2-chlorophenyl)ethyl-methylamino]phenyl]ethanol
CID 63371731
4-[1-(2-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 62984337
5-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63673025

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide (CID 63673566) is 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide is CC(c1ccccc1Cl)N(C)c1ccc(F)cc1C(N)=S.
What is the InChIKey of 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide?
The InChIKey is NKHJKKMNWSUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2S/c1-10(12-5-3-4-6-14(12)17)20(2)15-8-7-11(18)9-13(15)16(19)21/h3-10H,1-2H3,(H2,19,21).
What are the key properties of 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide?
2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide has a molecular weight of 322.84 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)ethyl-methylamino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63673566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).