4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide

C12H17FN2OS — CID 113426033

IUPAC4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(CO)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-10-5-9(12(14)17)3-4-11(10)13/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17)
InChIKeyPBZPIDOQTRWAFB-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.27
Rot. Bonds5

About 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide

4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide (PubChem CID 113426033) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
PubChem CID113426033
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide
SMILESCC(CO)N(C)Cc1cc(C(N)=S)ccc1F
InChIInChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-10-5-9(12(14)17)3-4-11(10)13/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17)
InChIKeyPBZPIDOQTRWAFB-UHFFFAOYSA-N
XLogP1.27
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[Ethyl-(3-methyl-benzyl)-amino]-ethanol
CID 60686162
2-[(3-Fluorobenzyl)(propyl)amino]ethanol
CID 783130
2-[(2-Fluorobenzyl)(propyl)amino]ethanol
CID 783351
2-[(4-Fluorobenzyl)(propyl)amino]ethanol
CID 783658
2-((2-Fluorobenzyl)amino)-2-methylpropan-1-ol
CID 272310
(S)-2-(N-Benzyl-N-cyanomethylamino)-1-propanol
CID 10943601
2-{[(4-Fluorophenyl)methyl]amino}-2-methylpropan-1-OL
CID 834071
2-fluoro-5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzonitrile
CID 86794940
(2S)-2-[[1-(3,4-difluorophenyl)-2-methylpropyl]amino]propan-1-ol
CID 86814951
2-[[(2S)-2-[(3-fluorophenyl)methylamino]propyl]-methylamino]ethanol
CID 164629767
(2S)-2-[(4-fluorophenyl)methylamino]butan-1-ol
CID 961334
(2R)-2-[(4-fluorophenyl)methylamino]butan-1-ol
CID 961335

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide (CID 113426033) is 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide is CC(CO)N(C)Cc1cc(C(N)=S)ccc1F.
What is the InChIKey of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
The InChIKey is PBZPIDOQTRWAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-8(7-16)15(2)6-10-5-9(12(14)17)3-4-11(10)13/h3-5,8,16H,6-7H2,1-2H3,(H2,14,17).
What are the key properties of 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide?
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide has a molecular weight of 256.35 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 113426033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).