[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate

C14H13FN2S — CID 137440601

IUPAC[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C14H13FN2S/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-14(16)17/h1-8H,9H2,(H3,16,17)
InChIKeyARPPXHQPBOPGLH-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.62
Rot. Bonds3

About [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate

[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate (PubChem CID 137440601) has the molecular formula C14H13FN2S and a molecular weight of 260.34 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
PubChem CID137440601
Molecular FormulaC14H13FN2S
Molecular Weight260.34 g/mol
Exact Mass260.08
IUPAC Name[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C14H13FN2S/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-14(16)17/h1-8H,9H2,(H3,16,17)
InChIKeyARPPXHQPBOPGLH-UHFFFAOYSA-N
XLogP3.62
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.62
H-Bond Donors ≤ 52
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 [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate?
The IUPAC name of [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate (CID 137440601) is [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate?
The InChIKey is ARPPXHQPBOPGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2S/c15-13-7-5-12(6-8-13)11-3-1-10(2-4-11)9-18-14(16)17/h1-8H,9H2,(H3,16,17).
What are the key properties of [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate?
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate has a molecular weight of 260.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl]methyl carbamimidothioate is sourced from PubChem (CID 137440601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).