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

C15H21FN2OS — CID 63712028

IUPAC4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)CC1CCOCC1
InChIInChI=1S/C15H21FN2OS/c1-18(9-11-4-6-19-7-5-11)10-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20)
InChIKeyJNMXZAFGYBAWAJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.32
Rot. Bonds5

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

4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide (PubChem CID 63712028) has the molecular formula C15H21FN2OS and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
PubChem CID63712028
Molecular FormulaC15H21FN2OS
Molecular Weight296.41 g/mol
Exact Mass296.14
IUPAC Name4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide
SMILESCN(Cc1cc(C(N)=S)ccc1F)CC1CCOCC1
InChIInChI=1S/C15H21FN2OS/c1-18(9-11-4-6-19-7-5-11)10-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20)
InChIKeyJNMXZAFGYBAWAJ-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(oxolan-3-yl)amino]methyl]benzenecarbothioamide
CID 82738639
3-fluoro-4-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarbothioamide
CID 63713588
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]phenol
CID 82980475
4-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 79582408
4-fluoro-3-[[methyl(2-methylpropyl)amino]methyl]benzenecarbothioamide
CID 43272120
5-chloro-2-[[methyl(oxan-4-ylmethyl)amino]methyl]aniline
CID 55227188
3-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 43569173
4-[2-[methyl(oxan-4-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 63712202
4-fluoro-3-[[methyl(2-methylsulfanylethyl)amino]methyl]benzenecarbothioamide
CID 112659823
4-[[cyclopropylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 60984483
4-fluoro-3-[[furan-3-ylmethyl(methyl)amino]methyl]benzenecarbothioamide
CID 61422643

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide (CID 63712028) is 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide is CN(Cc1cc(C(N)=S)ccc1F)CC1CCOCC1.
What is the InChIKey of 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide?
The InChIKey is JNMXZAFGYBAWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2OS/c1-18(9-11-4-6-19-7-5-11)10-13-8-12(15(17)20)2-3-14(13)16/h2-3,8,11H,4-7,9-10H2,1H3,(H2,17,20).
What are the key properties of 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[methyl(oxan-4-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 4-fluoro-3-[[methyl(oxan-4-ylmethyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 63712028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).