3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

C14H20FN3OS — CID 63599270

IUPAC3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H20FN3OS/c1-4-17(5-2)6-7-18-12-9-13(19-3)10(15)8-11(12)16-14(18)20/h8-9H,4-7H2,1-3H3,(H,16,20)
InChIKeyMFCNROJKGLBIGD-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.19
Rot. Bonds6

About 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione

3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 63599270) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
PubChem CID63599270
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione
SMILESCCN(CC)CCn1c(=S)[nH]c2cc(F)c(OC)cc21
InChIInChI=1S/C14H20FN3OS/c1-4-17(5-2)6-7-18-12-9-13(19-3)10(15)8-11(12)16-14(18)20/h8-9H,4-7H2,1-3H3,(H,16,20)
InChIKeyMFCNROJKGLBIGD-UHFFFAOYSA-N
XLogP3.19
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methoxy-2-mercaptobenzimidazole
CID 665603
5-Ethoxy-2-mercaptobenzimidazole
CID 790793
5-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 9843062
5-ethoxy-1-methyl-1H-benzimidazole-2-thiol
CID 760266
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
CID 805407
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N-(4-methoxyphenyl)-N'-[3-(1-pyrrolidinyl)propyl]thiourea
CID 2958916
5-[2-(4-Phenylpiperazin-1-yl)ethoxy]-1,3-dihydrobenzimidazole-2-thione
CID 11451082
5-(Difluoromethoxy)-1H-benzimidazole-2-thiol
CID 5064774
N-(3-methoxyphenyl)pyrrolidine-1-carbothioamide
CID 797391
5-ethoxy-1,3-bis(hydroxymethyl)-1,3-dihydro-2H-benzimidazole-2-thione
CID 1538720
N-(4-methoxyphenyl)pyrrolidine-1-carbothioamide
CID 2254973

Frequently Asked Questions

What is the IUPAC name of 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione (CID 63599270) is 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is CCN(CC)CCn1c(=S)[nH]c2cc(F)c(OC)cc21.
What is the InChIKey of 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is MFCNROJKGLBIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c1-4-17(5-2)6-7-18-12-9-13(19-3)10(15)8-11(12)16-14(18)20/h8-9H,4-7H2,1-3H3,(H,16,20).
What are the key properties of 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione?
3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 297.40 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(diethylamino)ethyl]-6-fluoro-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 63599270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).