3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione

C13H16N2O2S — CID 83008052

IUPAC3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC3CC3)c2cc1OC
InChIInChI=1S/C13H16N2O2S/c1-16-11-5-9-10(6-12(11)17-2)15(13(18)14-9)7-8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyMFUQXNZEAJGTAI-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.13
Rot. Bonds4

About 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione

3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (PubChem CID 83008052) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
PubChem CID83008052
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione
SMILESCOc1cc2[nH]c(=S)n(CC3CC3)c2cc1OC
InChIInChI=1S/C13H16N2O2S/c1-16-11-5-9-10(6-12(11)17-2)15(13(18)14-9)7-8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,14,18)
InChIKeyMFUQXNZEAJGTAI-UHFFFAOYSA-N
XLogP3.13
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.13
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-ethoxy-1-methyl-1H-benzimidazole-2-thiol
CID 760266
6,7-dihydro-1H-[1,4]dioxino[2',3':4,5]benzo[d]imidazole-2-thiol
CID 2775269
N-(3,4-dimethoxyphenyl)pyrrolidine-1-carbothioamide
CID 970603
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
N-(3,4-dimethoxyphenyl)-1-pyrrolidinecarboxamide
CID 970962
N-(3,4-dimethoxyphenyl)-1-azepanecarbothioamide
CID 697065
N-(1,3-benzodioxol-5-yl)pyrrolidine-1-carbothioamide
CID 970077
N-(3,4-dimethoxyphenyl)-N'-(1-propyl-4-piperidinyl)thiourea
CID 971659
N,N-diallyl-N'-(3,4-dimethoxyphenyl)thiourea
CID 971728
[(3,4-Dimethoxyphenyl)amino]indolinylmethane-1-thione
CID 17378909

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione (CID 83008052) is 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is COc1cc2[nH]c(=S)n(CC3CC3)c2cc1OC.
What is the InChIKey of 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
The InChIKey is MFUQXNZEAJGTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-16-11-5-9-10(6-12(11)17-2)15(13(18)14-9)7-8-3-4-8/h5-6,8H,3-4,7H2,1-2H3,(H,14,18).
What are the key properties of 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione?
3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione has a molecular weight of 264.35 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5,6-dimethoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 83008052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).