(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate

C15H14ClFN2S — CID 8776074

IUPAC(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN2S/c16-13-7-4-8-14(17)12(13)10-20-15(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19)
InChIKeyNNUHDSMXGVFDIH-UHFFFAOYSA-N
MW308.81 g/mol
LogP4.23
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate

(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate (PubChem CID 8776074) has the molecular formula C15H14ClFN2S and a molecular weight of 308.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
PubChem CID8776074
Molecular FormulaC15H14ClFN2S
Molecular Weight308.81 g/mol
Exact Mass308.06
IUPAC Name(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
SMILESN/C(=N\Cc1ccccc1)SCc1c(F)cccc1Cl
InChIInChI=1S/C15H14ClFN2S/c16-13-7-4-8-14(17)12(13)10-20-15(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19)
InChIKeyNNUHDSMXGVFDIH-UHFFFAOYSA-N
XLogP4.23
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butyl-2,6-dimethylphenyl)methyl N'-benzylcarbamimidothioate
CID 8776119
(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815
(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
CID 8776217
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775994
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] N'-(furan-2-ylmethyl)carbamimidothioate
CID 36695188
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
(2R)-2-(benzylamino)-N-[(2-chloro-6-fluorophenyl)methyl]-2-cyanoethanimidoyl cyanide
CID 6933463
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
[4-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]methanol
CID 113371991

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate (CID 8776074) is (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate is N/C(=N\Cc1ccccc1)SCc1c(F)cccc1Cl.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate?
The InChIKey is NNUHDSMXGVFDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S/c16-13-7-4-8-14(17)12(13)10-20-15(18)19-9-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,18,19).
What are the key properties of (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate?
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate has a molecular weight of 308.81 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate is sourced from PubChem (CID 8776074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).