N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine

C13H17N3O2S — CID 78954108

IUPACN-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)7-3-4-10(9-19)14-8-13-15-11-5-1-2-6-12(11)16-13/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
InChIKeyLBXLGPNSOMIRTD-UHFFFAOYSA-N
MW279.36 g/mol
LogP1.23
Rot. Bonds3

About N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine

N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine (PubChem CID 78954108) has the molecular formula C13H17N3O2S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine
PubChem CID78954108
Molecular FormulaC13H17N3O2S
Molecular Weight279.36 g/mol
Exact Mass279.10
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C13H17N3O2S/c17-19(18)7-3-4-10(9-19)14-8-13-15-11-5-1-2-6-12(11)16-13/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16)
InChIKeyLBXLGPNSOMIRTD-UHFFFAOYSA-N
XLogP1.23
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine (CID 78954108) is N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
The InChIKey is LBXLGPNSOMIRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c17-19(18)7-3-4-10(9-19)14-8-13-15-11-5-1-2-6-12(11)16-13/h1-2,5-6,10,14H,3-4,7-9H2,(H,15,16).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine?
N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine has a molecular weight of 279.36 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 78954108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).