2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide

C16H17FN2S — CID 28802393

IUPAC2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(F)c1)Cc1ccccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-19(10-12-5-4-7-14(17)9-12)11-13-6-2-3-8-15(13)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20)
InChIKeyGBADBRLYHXNTLK-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.09
Rot. Bonds5

About 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide

2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide (PubChem CID 28802393) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
PubChem CID28802393
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide
SMILESCN(Cc1cccc(F)c1)Cc1ccccc1C(N)=S
InChIInChI=1S/C16H17FN2S/c1-19(10-12-5-4-7-14(17)9-12)11-13-6-2-3-8-15(13)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20)
InChIKeyGBADBRLYHXNTLK-UHFFFAOYSA-N
XLogP3.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.09
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-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The IUPAC name of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide (CID 28802393) is 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide is CN(Cc1cccc(F)c1)Cc1ccccc1C(N)=S.
What is the InChIKey of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
The InChIKey is GBADBRLYHXNTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-19(10-12-5-4-7-14(17)9-12)11-13-6-2-3-8-15(13)16(18)20/h2-9H,10-11H2,1H3,(H2,18,20).
What are the key properties of 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide?
2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide has a molecular weight of 288.39 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzenecarbothioamide is sourced from PubChem (CID 28802393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).