N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide

C12H17N3O3S2 — CID 106338210

IUPACN-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(CCCNS(C)(=O)=O)c2c1
InChIInChI=1S/C12H17N3O3S2/c1-18-9-4-5-10-11(8-9)15(12(19)14-10)7-3-6-13-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,19)
InChIKeyGWOOTHCYFZVAGQ-UHFFFAOYSA-N
MW315.42 g/mol
LogP1.65
Rot. Bonds6

About N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide

N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide (PubChem CID 106338210) has the molecular formula C12H17N3O3S2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
PubChem CID106338210
Molecular FormulaC12H17N3O3S2
Molecular Weight315.42 g/mol
Exact Mass315.07
IUPAC NameN-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide
SMILESCOc1ccc2[nH]c(=S)n(CCCNS(C)(=O)=O)c2c1
InChIInChI=1S/C12H17N3O3S2/c1-18-9-4-5-10-11(8-9)15(12(19)14-10)7-3-6-13-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,19)
InChIKeyGWOOTHCYFZVAGQ-UHFFFAOYSA-N
XLogP1.65
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-3-octyl-1H-benzimidazole-2-thione
CID 115569102
N-[3-(2-sulfanylidene-3H-imidazo[4,5-c]pyridin-1-yl)propyl]methanesulfonamide
CID 114175397
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
5-methoxy-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689043
3-[[1-(dimethylamino)cyclopentyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 83112378
3-[[1-(dimethylamino)cyclobutyl]methyl]-5-methoxy-1H-benzimidazole-2-thione
CID 105419283
5-methoxy-3-[(2-methylcyclopropyl)methyl]-1H-benzimidazole-2-thione
CID 113463947
4-[(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)methyl]-3H-1,3-thiazol-2-one
CID 106382466
5-methoxy-3-[(1-methylpyrazol-3-yl)methyl]-1H-benzimidazole-2-thione
CID 82873431
CID 58223223
CID 58223223
6-fluoro-5-methoxy-3-(3-methylsulfonylpropyl)-1H-benzimidazole-2-thione
CID 63598040
3-butyl-5-fluoro-1H-benzimidazole-2-thione
CID 62377152

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide?
The IUPAC name of N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide (CID 106338210) is N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide is COc1ccc2[nH]c(=S)n(CCCNS(C)(=O)=O)c2c1.
What is the InChIKey of N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide?
The InChIKey is GWOOTHCYFZVAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S2/c1-18-9-4-5-10-11(8-9)15(12(19)14-10)7-3-6-13-20(2,16)17/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,19).
What are the key properties of N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide?
N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide has a molecular weight of 315.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)propyl]methanesulfonamide is sourced from PubChem (CID 106338210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).