methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate

C18H21FN2S — CID 19861131

IUPACmethyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(C)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2S/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
InChIKeyLXHAMNUHYPUDRM-UHFFFAOYSA-N
MW316.45 g/mol
LogP4.20
Rot. Bonds5

About methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate

methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate (PubChem CID 19861131) has the molecular formula C18H21FN2S and a molecular weight of 316.45 g/mol. Its IUPAC name is methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
PubChem CID19861131
Molecular FormulaC18H21FN2S
Molecular Weight316.45 g/mol
Exact Mass316.14
IUPAC Namemethyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate
SMILESCS/C(N)=N\CCC(C)(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2S/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11H,12-13H2,1-2H3,(H2,20,21)
InChIKeyLXHAMNUHYPUDRM-UHFFFAOYSA-N
XLogP4.20
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate?
The IUPAC name of methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate (CID 19861131) is methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate.
What is the SMILES notation for methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate?
The canonical SMILES for methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate is CS/C(N)=N\CCC(C)(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate?
The InChIKey is LXHAMNUHYPUDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2S/c1-18(12-13-21-17(20)22-2,14-6-4-3-5-7-14)15-8-10-16(19)11-9-15/h3-11H,12-13H2,1-2H3,(H2,20,21).
What are the key properties of methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate?
methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate has a molecular weight of 316.45 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[3-(4-fluorophenyl)-3-phenylbutyl]carbamimidothioate is sourced from PubChem (CID 19861131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).