2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

C14H21FN2OS — CID 107879293

IUPAC2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(C)N(CCCO)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2OS/c1-10(2)17(6-3-7-18)9-11-4-5-13(15)12(8-11)14(16)19/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyMHSBRTOEWBDTGD-UHFFFAOYSA-N
MW284.40 g/mol
LogP2.05
Rot. Bonds7

About 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide

2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (PubChem CID 107879293) has the molecular formula C14H21FN2OS and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
PubChem CID107879293
Molecular FormulaC14H21FN2OS
Molecular Weight284.40 g/mol
Exact Mass284.14
IUPAC Name2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
SMILESCC(C)N(CCCO)Cc1ccc(F)c(C(N)=S)c1
InChIInChI=1S/C14H21FN2OS/c1-10(2)17(6-3-7-18)9-11-4-5-13(15)12(8-11)14(16)19/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H2,16,19)
InChIKeyMHSBRTOEWBDTGD-UHFFFAOYSA-N
XLogP2.05
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.05
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

3-[Benzyl(methyl)amino]-2-fluoropropan-1-ol
CID 57709559
3-[(4-Fluorophenyl)methyl-methylamino]propan-1-ol
CID 60674408
2-[(3-Fluoro-5-methylphenyl)methylamino]propan-1-ol
CID 90054853
(2S)-3-[benzyl(methyl)amino]-2-fluoropropan-1-ol
CID 148801328
3-[Benzyl(propan-2-yl)amino]propan-1-ol
CID 14596192
3-[1-(2-Fluorophenyl)but-3-enylamino]propan-1-ol
CID 4711952
1-[[5-(Aminomethyl)-2-fluorophenyl]methyl]piperidin-4-ol
CID 20115886
2-[1-[[5-(Aminomethyl)-2-fluorophenyl]methyl]piperidin-2-yl]ethanol
CID 20121162
4-Fluoro-3-[(2-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24691275
4-Fluoro-3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarbothioamide
CID 24691562
3-(Diethylaminomethyl)-4-fluorobenzenecarbothioamide
CID 24693454
3-[(Dimethylamino)methyl]-4-fluorobenzenecarbothioamide
CID 24699264

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide (CID 107879293) is 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is CC(C)N(CCCO)Cc1ccc(F)c(C(N)=S)c1.
What is the InChIKey of 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
The InChIKey is MHSBRTOEWBDTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2OS/c1-10(2)17(6-3-7-18)9-11-4-5-13(15)12(8-11)14(16)19/h4-5,8,10,18H,3,6-7,9H2,1-2H3,(H2,16,19).
What are the key properties of 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide?
2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide has a molecular weight of 284.40 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-hydroxypropyl(propan-2-yl)amino]methyl]benzenecarbothioamide is sourced from PubChem (CID 107879293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).