2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide

C15H14FNS2 — CID 82177952

IUPAC2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CSCc1ccc(F)cc1
InChIInChI=1S/C15H14FNS2/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H2,17,18)
InChIKeyJWJGHIWFIQGGEH-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.89
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide

2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide (PubChem CID 82177952) has the molecular formula C15H14FNS2 and a molecular weight of 291.42 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
PubChem CID82177952
Molecular FormulaC15H14FNS2
Molecular Weight291.42 g/mol
Exact Mass291.06
IUPAC Name2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CSCc1ccc(F)cc1
InChIInChI=1S/C15H14FNS2/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H2,17,18)
InChIKeyJWJGHIWFIQGGEH-UHFFFAOYSA-N
XLogP3.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide (CID 82177952) is 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide is NC(=S)c1ccccc1CSCc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
The InChIKey is JWJGHIWFIQGGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNS2/c16-13-7-5-11(6-8-13)9-19-10-12-3-1-2-4-14(12)15(17)18/h1-8H,9-10H2,(H2,17,18).
What are the key properties of 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide?
2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide has a molecular weight of 291.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanylmethyl]benzenecarbothioamide is sourced from PubChem (CID 82177952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).