3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide

C15H21FN2OS — CID 63713588

IUPAC3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1F)CC1CCCOC1
InChIInChI=1S/C15H21FN2OS/c1-18(8-11-3-2-6-19-10-11)9-13-5-4-12(15(17)20)7-14(13)16/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,17,20)
InChIKeyYQOXFMISWSGTEA-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds5

About 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide

3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 63713588) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID63713588
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1ccc(C(N)=S)cc1F)CC1CCCOC1
InChIInChI=1S/C15H21FN2OS/c1-18(8-11-3-2-6-19-10-11)9-13-5-4-12(15(17)20)7-14(13)16/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,17,20)
InChIKeyYQOXFMISWSGTEA-UHFFFAOYSA-N
XLogP2.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63712028
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
5-fluoro-2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711867
4-fluoro-3-[[methyl(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738639
3-[[methyl(oxan-3-ylmethyl)amino]methyl]naphthalen-2-amine
CID 63706552
3-fluoro-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarbothioamide
CID 60892532
N-[[4-(aminomethyl)-2-bromophenyl]methyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 102771142
3-methoxy-4-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 107208438
4-methoxy-2-[[methyl(oxan-3-ylmethyl)amino]methyl]aniline
CID 115414154
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[(3R)-oxan-3-yl]methanamine
CID 124548892
2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711689
4-[[cyclopropyl(ethyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43264198

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide (CID 63713588) is 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide is CN(Cc1ccc(C(N)=S)cc1F)CC1CCCOC1.
What is the InChIKey of 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is YQOXFMISWSGTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-18(8-11-3-2-6-19-10-11)9-13-5-4-12(15(17)20)7-14(13)16/h4-5,7,11H,2-3,6,8-10H2,1H3,(H2,17,20).
What are the key properties of 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide?
3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide has a molecular weight of 296.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 63713588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).