3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide

C17H19FN2S — CID 61411841

IUPAC3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ccccc1CN(C)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C17H19FN2S/c1-12-5-3-4-6-14(12)10-20(2)11-15-8-7-13(17(19)21)9-16(15)18/h3-9H,10-11H2,1-2H3,(H2,19,21)
InChIKeyUXSYQZLLRUBAEV-UHFFFAOYSA-N
MW302.42 g/mol
LogP3.40
Rot. Bonds5

About 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide

3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide (PubChem CID 61411841) has the molecular formula C17H19FN2S and a molecular weight of 302.42 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide
PubChem CID61411841
Molecular FormulaC17H19FN2S
Molecular Weight302.42 g/mol
Exact Mass302.13
IUPAC Name3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide
SMILESCc1ccccc1CN(C)Cc1ccc(C(N)=S)cc1F
InChIInChI=1S/C17H19FN2S/c1-12-5-3-4-6-14(12)10-20(2)11-15-8-7-13(17(19)21)9-16(15)18/h3-9H,10-11H2,1-2H3,(H2,19,21)
InChIKeyUXSYQZLLRUBAEV-UHFFFAOYSA-N
XLogP3.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.40
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 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide (CID 61411841) is 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide is Cc1ccccc1CN(C)Cc1ccc(C(N)=S)cc1F.
What is the InChIKey of 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide?
The InChIKey is UXSYQZLLRUBAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2S/c1-12-5-3-4-6-14(12)10-20(2)11-15-8-7-13(17(19)21)9-16(15)18/h3-9H,10-11H2,1-2H3,(H2,19,21).
What are the key properties of 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide?
3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide has a molecular weight of 302.42 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl-[(2-methylphenyl)methyl]amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 61411841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).