7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

C13H18ClN3OS — CID 104836459

IUPAC7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H18ClN3OS/c1-16(8-9-18-2)6-7-17-11-5-3-4-10(14)12(11)15-13(17)19/h3-5H,6-9H2,1-2H3,(H,15,19)
InChIKeyUDBNUGRQSXACLP-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.93
Rot. Bonds6

About 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione

7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (PubChem CID 104836459) has the molecular formula C13H18ClN3OS and a molecular weight of 299.83 g/mol. Its IUPAC name is 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
PubChem CID104836459
Molecular FormulaC13H18ClN3OS
Molecular Weight299.83 g/mol
Exact Mass299.09
IUPAC Name7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
SMILESCOCCN(C)CCn1c(=S)[nH]c2c(Cl)cccc21
InChIInChI=1S/C13H18ClN3OS/c1-16(8-9-18-2)6-7-17-11-5-3-4-10(14)12(11)15-13(17)19/h3-5H,6-9H2,1-2H3,(H,15,19)
InChIKeyUDBNUGRQSXACLP-UHFFFAOYSA-N
XLogP2.93
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.93
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

7-chloro-3-(2-methoxyethyl)-1H-benzimidazole-2-thione
CID 104836162
7-chloro-3-(2-ethoxyethyl)-1H-benzimidazole-2-thione
CID 104836286
3-(4-chloro-2-sulfanylidene-3H-benzimidazol-1-yl)-N-(2-methoxyethyl)propanamide
CID 104836653
3-(2-butoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 113458959
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-methyl-1H-benzimidazole-2-thione
CID 115551894
7-chloro-3-hexyl-1H-benzimidazole-2-thione
CID 104836501
3-[2-[ethyl(methyl)amino]ethyl]-7-fluoro-1H-benzimidazole-2-thione
CID 62641636
3-(2-but-3-enoxyethyl)-7-chloro-1H-benzimidazole-2-thione
CID 114184777
7-chloro-3-(2,3-dimethylbutyl)-1H-benzimidazole-2-thione
CID 104836514
7-chloro-3-[(2-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
CID 104836128
7-chloro-3-[2-(4-fluoro-2-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 104836574
3-benzyl-7-chloro-1H-benzimidazole-2-thione
CID 104836133

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione (CID 104836459) is 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is COCCN(C)CCn1c(=S)[nH]c2c(Cl)cccc21.
What is the InChIKey of 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
The InChIKey is UDBNUGRQSXACLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3OS/c1-16(8-9-18-2)6-7-17-11-5-3-4-10(14)12(11)15-13(17)19/h3-5H,6-9H2,1-2H3,(H,15,19).
What are the key properties of 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione?
7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione has a molecular weight of 299.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 104836459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).