(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

C18H20ClFN2S — CID 8775994

IUPAC(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H20ClFN2S/c1-3-12(2)13-7-9-14(10-8-13)22-18(21)23-11-15-16(19)5-4-6-17(15)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22)/t12-/m0/s1
InChIKeyZTCJDMDZMILLDX-LBPRGKRZSA-N
MW350.89 g/mol
LogP5.87
Rot. Bonds5

About (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate

(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (PubChem CID 8775994) has the molecular formula C18H20ClFN2S and a molecular weight of 350.89 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
PubChem CID8775994
Molecular FormulaC18H20ClFN2S
Molecular Weight350.89 g/mol
Exact Mass350.10
IUPAC Name(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
SMILESCC[C@H](C)c1ccc(/N=C(\N)SCc2c(F)cccc2Cl)cc1
InChIInChI=1S/C18H20ClFN2S/c1-3-12(2)13-7-9-14(10-8-13)22-18(21)23-11-15-16(19)5-4-6-17(15)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22)/t12-/m0/s1
InChIKeyZTCJDMDZMILLDX-LBPRGKRZSA-N
XLogP5.87
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.89
LogP ≤ 55.87
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

(2-chloro-6-fluorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776419
2-(2-chlorophenoxy)ethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776033
(2-chloro-6-fluorophenyl)methyl N'-benzylcarbamimidothioate
CID 8776074
2-phenoxyethyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776009
(4-nitrophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate
CID 8775986
(4,5-dimethoxy-2-methylphenyl)methyl N'-[4-[(2R)-butan-2-yl]phenyl]carbamimidothioate
CID 8776065
(2,6-dichlorophenyl)methyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776421
2-[bromo-(4-butan-2-ylphenyl)methyl]-1-chloro-3-fluorobenzene
CID 63438382
(2-chloro-6-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 59411815
(2,6-dichlorophenyl)methyl N'-butylcarbamimidothioate
CID 8776217
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 2780046
[4-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]phenyl]methyl N'-(3,5-dichlorophenyl)carbamimidothioate
CID 6163457

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate (CID 8775994) is (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is CC[C@H](C)c1ccc(/N=C(\N)SCc2c(F)cccc2Cl)cc1.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
The InChIKey is ZTCJDMDZMILLDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20ClFN2S/c1-3-12(2)13-7-9-14(10-8-13)22-18(21)23-11-15-16(19)5-4-6-17(15)20/h4-10,12H,3,11H2,1-2H3,(H2,21,22)/t12-/m0/s1.
What are the key properties of (2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate?
(2-chloro-6-fluorophenyl)methyl N'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate has a molecular weight of 350.89 g/mol, XLogP of 5.87, 5 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'-[4-[(2S)-butan-2-yl]phenyl]carbamimidothioate is sourced from PubChem (CID 8775994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).