bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate

C18H20F2N2S — CID 8775048

IUPACbis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-3-12(2)22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,17H,3H2,1-2H3,(H2,21,22)/t12-/m0/s1
InChIKeyCOFYLTULRQELGZ-LBPRGKRZSA-N
MW334.44 g/mol
LogP4.90
Rot. Bonds5

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

bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (PubChem CID 8775048) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.

Molecular Properties

Compound Namebis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
PubChem CID8775048
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Namebis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate
SMILESCC[C@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2S/c1-3-12(2)22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,17H,3H2,1-2H3,(H2,21,22)/t12-/m0/s1
InChIKeyCOFYLTULRQELGZ-LBPRGKRZSA-N
XLogP4.90
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.90
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 bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The IUPAC name of bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate (CID 8775048) is bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate.
What is the SMILES notation for bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The canonical SMILES for bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is CC[C@H](C)/N=C(\N)SC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
The InChIKey is COFYLTULRQELGZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-3-12(2)22-18(21)23-17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-12,17H,3H2,1-2H3,(H2,21,22)/t12-/m0/s1.
What are the key properties of bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate?
bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate has a molecular weight of 334.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)methyl N'-[(2S)-butan-2-yl]carbamimidothioate is sourced from PubChem (CID 8775048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).