N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine

C14H19N3O2S — CID 60708513

IUPACN-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCCn2cnc3ccccc32)C1
InChIInChI=1S/C14H19N3O2S/c18-20(19)9-6-12(10-20)15-7-3-8-17-11-16-13-4-1-2-5-14(13)17/h1-2,4-5,11-12,15H,3,6-10H2
InChIKeyVTZOKPBHLIDQIE-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.20
Rot. Bonds5

About N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine

N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine (PubChem CID 60708513) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
PubChem CID60708513
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
SMILESO=S1(=O)CCC(NCCCn2cnc3ccccc32)C1
InChIInChI=1S/C14H19N3O2S/c18-20(19)9-6-12(10-20)15-7-3-8-17-11-16-13-4-1-2-5-14(13)17/h1-2,4-5,11-12,15H,3,6-10H2
InChIKeyVTZOKPBHLIDQIE-UHFFFAOYSA-N
XLogP1.20
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzimidazol-1-yl)propyl]-4-methylcyclohexan-1-amine
CID 28660029
N-[3-(benzimidazol-1-yl)propyl]oxan-4-amine
CID 43608514
N-[3-(benzimidazol-1-yl)propyl]thian-3-amine
CID 62872143
2-[3-(benzimidazol-1-yl)propyl]-1-(1,1-dioxothiolan-3-yl)-3-ethylguanidine;hydroiodide
CID 111142752
N-[3-(benzimidazol-1-yl)propyl]-3,3-dimethylcyclopentan-1-amine
CID 80693050
N-(3-indol-1-ylpropyl)-1,1-dioxothian-3-amine
CID 63910668
N-[3-(benzimidazol-1-yl)propyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43121675
N-[3-(benzimidazol-1-yl)propyl]-2-methyloxolan-3-amine
CID 115335614
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,1-dioxothiolan-3-amine
CID 113220131
1-[3-(benzimidazol-1-yl)propyl]-3-(1-cyclopropylpiperidin-4-yl)urea
CID 86994064
(2R)-N-[3-(benzimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 103813325
N-[2-(4-fluoroindol-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 82793032

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine (CID 60708513) is N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine is O=S1(=O)CCC(NCCCn2cnc3ccccc32)C1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
The InChIKey is VTZOKPBHLIDQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c18-20(19)9-6-12(10-20)15-7-3-8-17-11-16-13-4-1-2-5-14(13)17/h1-2,4-5,11-12,15H,3,6-10H2.
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine?
N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine has a molecular weight of 293.39 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 60708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).