3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione

C16H23N3OS — CID 83112378

IUPAC3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3(N(C)C)CCCC3)c2c1
InChIInChI=1S/C16H23N3OS/c1-18(2)16(8-4-5-9-16)11-19-14-10-12(20-3)6-7-13(14)17-15(19)21/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,21)
InChIKeyHGEHXJUPNCIXRZ-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.58
Rot. Bonds4

About 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione

3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione (PubChem CID 83112378) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
PubChem CID83112378
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2[nH]c(=S)n(CC3(N(C)C)CCCC3)c2c1
InChIInChI=1S/C16H23N3OS/c1-18(2)16(8-4-5-9-16)11-19-14-10-12(20-3)6-7-13(14)17-15(19)21/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,21)
InChIKeyHGEHXJUPNCIXRZ-UHFFFAOYSA-N
XLogP3.58
TPSA33.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione with MolForge

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Related Compounds

5-Methoxy-2-mercaptobenzimidazole
CID 665603
5-Ethoxy-2-mercaptobenzimidazole
CID 790793
1-(4-Methoxybenzyl)-1H-benzimidazole-2-thiol
CID 703809
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
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-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
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
(11S)-7-methoxy-11-methyl-10-(3-methylbut-2-enyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene-2-thione
CID 3000843

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione (CID 83112378) is 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione is COc1ccc2[nH]c(=S)n(CC3(N(C)C)CCCC3)c2c1.
What is the InChIKey of 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
The InChIKey is HGEHXJUPNCIXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-18(2)16(8-4-5-9-16)11-19-14-10-12(20-3)6-7-13(14)17-15(19)21/h6-7,10H,4-5,8-9,11H2,1-3H3,(H,17,21).
What are the key properties of 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione?
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione has a molecular weight of 305.45 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 83112378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).