4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione

C14H18ClN3OS — CID 114400760

IUPAC4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cccc(Cl)c32)C1
InChIInChI=1S/C14H18ClN3OS/c1-2-17-6-7-19-10(8-17)9-18-13-11(15)4-3-5-12(13)16-14(18)20/h3-5,10H,2,6-9H2,1H3,(H,16,20)
InChIKeyFLPGOFXBNRNHGT-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.07
Rot. Bonds3

About 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione

4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione (PubChem CID 114400760) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
PubChem CID114400760
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione
SMILESCCN1CCOC(Cn2c(=S)[nH]c3cccc(Cl)c32)C1
InChIInChI=1S/C14H18ClN3OS/c1-2-17-6-7-19-10(8-17)9-18-13-11(15)4-3-5-12(13)16-14(18)20/h3-5,10H,2,6-9H2,1H3,(H,16,20)
InChIKeyFLPGOFXBNRNHGT-UHFFFAOYSA-N
XLogP3.07
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.07
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

6-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-5-fluoro-1H-benzimidazole-2-thione
CID 114400750
3-[(4-ethylmorpholin-2-yl)methyl]-6-fluoro-5-methyl-1H-benzimidazole-2-thione
CID 103592526
3-[(4-ethylmorpholin-2-yl)methyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 114400973
4-chloro-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-2-thione
CID 43659950
4-[(4-ethylmorpholin-2-yl)methyl]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 114400720
4-chloro-3-(5-methylhexyl)-1H-benzimidazole-2-thione
CID 113287669
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
3-[(4-methylmorpholin-2-yl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 79071254
4-chloro-3-(3-ethoxypropyl)-1H-benzimidazole-2-thione
CID 43660096
4-chloro-3-(2-methyloxolan-3-yl)-1H-benzimidazole-2-thione
CID 82728537
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426
1-[(4-ethylmorpholin-2-yl)methyl]-2,3-dihydroindol-7-amine
CID 114456230

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione (CID 114400760) is 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione is CCN1CCOC(Cn2c(=S)[nH]c3cccc(Cl)c32)C1.
What is the InChIKey of 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is FLPGOFXBNRNHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-2-17-6-7-19-10(8-17)9-18-13-11(15)4-3-5-12(13)16-14(18)20/h3-5,10H,2,6-9H2,1H3,(H,16,20).
What are the key properties of 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione?
4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 311.84 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(4-ethylmorpholin-2-yl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 114400760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).