3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione

C14H20FN3S — CID 62376487

IUPAC3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN(CC)CC(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C14H20FN3S/c1-4-17(5-2)9-10(3)18-13-8-11(15)6-7-12(13)16-14(18)19/h6-8,10H,4-5,9H2,1-3H3,(H,16,19)
InChIKeyIIMOQXDWCVFFTA-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.74
Rot. Bonds5

About 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione

3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione (PubChem CID 62376487) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione
PubChem CID62376487
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione
SMILESCCN(CC)CC(C)n1c(=S)[nH]c2ccc(F)cc21
InChIInChI=1S/C14H20FN3S/c1-4-17(5-2)9-10(3)18-13-8-11(15)6-7-12(13)16-14(18)19/h6-8,10H,4-5,9H2,1-3H3,(H,16,19)
InChIKeyIIMOQXDWCVFFTA-UHFFFAOYSA-N
XLogP3.74
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.74
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

5-fluoro-3-(1-pyrazol-1-ylpropan-2-yl)-1H-benzimidazole-2-thione
CID 62376659
N-ethyl-2-(6-fluoro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-methylpropanamide
CID 103112115
5-bromo-3-[5-(diethylamino)pentan-2-yl]-1H-benzimidazole-2-thione
CID 65346836
6-fluoro-3-(4-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 43660979
6-fluoro-3-hexan-2-yl-1H-benzimidazole-2-thione
CID 63545133
6-fluoro-3-(1-methoxypropan-2-yl)-1H-benzimidazole-2-thione
CID 43659878
3-[1-(2,4-dichlorophenyl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 63545641
6-fluoro-3-(3-methylpentan-2-yl)-1H-benzimidazole-2-thione
CID 54950554
1-[1-(diethylamino)propan-2-yl]-2-sulfanylidene-3H-benzimidazole-4-carbonitrile
CID 104718345
3-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-1H-benzimidazole-2-thione
CID 62378549
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152
3-butan-2-yl-5-fluoro-6-iodo-1H-benzimidazole-2-thione
CID 66102291

Frequently Asked Questions

What is the IUPAC name of 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione?
The IUPAC name of 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione (CID 62376487) is 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione is CCN(CC)CC(C)n1c(=S)[nH]c2ccc(F)cc21.
What is the InChIKey of 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione?
The InChIKey is IIMOQXDWCVFFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-4-17(5-2)9-10(3)18-13-8-11(15)6-7-12(13)16-14(18)19/h6-8,10H,4-5,9H2,1-3H3,(H,16,19).
What are the key properties of 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione?
3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione has a molecular weight of 281.40 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(diethylamino)propan-2-yl]-5-fluoro-1H-benzimidazole-2-thione is sourced from PubChem (CID 62376487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).