2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide

C13H19FN2OS — CID 79512885

IUPAC2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)N(CCCO)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-9(2)16(7-4-8-17)11-6-3-5-10(14)12(11)13(15)18/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,18)
InChIKeyDTMAVMXJJONIEG-UHFFFAOYSA-N
MW270.37 g/mol
LogP2.06
Rot. Bonds6

About 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide

2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide (PubChem CID 79512885) has the molecular formula C13H19FN2OS and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
PubChem CID79512885
Molecular FormulaC13H19FN2OS
Molecular Weight270.37 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
SMILESCC(C)N(CCCO)c1cccc(F)c1C(N)=S
InChIInChI=1S/C13H19FN2OS/c1-9(2)16(7-4-8-17)11-6-3-5-10(14)12(11)13(15)18/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,18)
InChIKeyDTMAVMXJJONIEG-UHFFFAOYSA-N
XLogP2.06
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.06
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-fluoro-6-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81055307
3-[2-[(1S)-1-aminoethyl]-N-propan-2-ylanilino]propan-1-ol
CID 78935229
2-fluoro-6-[methyl(2-methylbutyl)amino]benzenecarbothioamide
CID 79513049
2-[benzyl(2-hydroxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 79517544
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443
1-[2-[3-hydroxypropyl(propan-2-yl)amino]-6-methoxyphenyl]ethanone
CID 113388856
(1R)-1-[2-[3-hydroxypropyl(propan-2-yl)amino]phenyl]propan-1-ol
CID 113358988
2-[5-hydroxypentyl(methyl)amino]-6-methylsulfanylbenzenecarbothioamide
CID 107199804
2-[bis(2-ethoxyethyl)amino]-6-fluorobenzenecarbothioamide
CID 82960777
3-[4-fluoro-2-(1-hydroxyethyl)-N-propan-2-ylanilino]propan-1-ol
CID 54994679
2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-propan-2-ylanilino]propan-1-ol
CID 63368684

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide (CID 79512885) is 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide is CC(C)N(CCCO)c1cccc(F)c1C(N)=S.
What is the InChIKey of 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
The InChIKey is DTMAVMXJJONIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2OS/c1-9(2)16(7-4-8-17)11-6-3-5-10(14)12(11)13(15)18/h3,5-6,9,17H,4,7-8H2,1-2H3,(H2,15,18).
What are the key properties of 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide?
2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide has a molecular weight of 270.37 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 79512885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).