N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide

C15H14FNS — CID 58240211

IUPACN-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide
SMILESCc1cccc(C)c1NC(=S)c1ccc(F)cc1
InChIInChI=1S/C15H14FNS/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,1-2H3,(H,17,18)
InChIKeyDYURZJRWDWYHFP-UHFFFAOYSA-N
MW259.35 g/mol
LogP4.23
Rot. Bonds2

About N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide

N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide (PubChem CID 58240211) has the molecular formula C15H14FNS and a molecular weight of 259.35 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide
PubChem CID58240211
Molecular FormulaC15H14FNS
Molecular Weight259.35 g/mol
Exact Mass259.08
IUPAC NameN-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide
SMILESCc1cccc(C)c1NC(=S)c1ccc(F)cc1
InChIInChI=1S/C15H14FNS/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,1-2H3,(H,17,18)
InChIKeyDYURZJRWDWYHFP-UHFFFAOYSA-N
XLogP4.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.23
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-(4-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399620
1-(2-chloro-4-fluorophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 53489311
N-(2,6-dimethylphenyl)-2-[(4-fluorophenyl)carbamothioylamino]acetamide
CID 8790825
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
4-chloro-N-(4-fluorophenyl)benzenecarbothioamide
CID 86183001
N-(2,3-dimethylphenyl)-4-fluorobenzamide
CID 795282
[1-(2-ethyl-6-methylanilino)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 4257505
(2S)-N-(2,6-dimethylphenyl)-2-(4-fluorophenoxy)propanamide
CID 51473397
N,N'-bis(2,6-dimethylphenyl)oxamide
CID 3764178
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
CID 140654196
1-(2,6-difluorophenyl)-3-(2,6-dimethylphenyl)urea
CID 108991420

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide (CID 58240211) is N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide is Cc1cccc(C)c1NC(=S)c1ccc(F)cc1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide?
The InChIKey is DYURZJRWDWYHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNS/c1-10-4-3-5-11(2)14(10)17-15(18)12-6-8-13(16)9-7-12/h3-9H,1-2H3,(H,17,18).
What are the key properties of N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide?
N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide has a molecular weight of 259.35 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 58240211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).