N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine

C11H19N3S2 — CID 79965892

IUPACN-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H19N3S2/c1-2-3-12-6-9-7-13-11(14-9)10-8-15-4-5-16-10/h7,10,12H,2-6,8H2,1H3,(H,13,14)
InChIKeyAABGDKLMEAHXFI-UHFFFAOYSA-N
MW257.43 g/mol
LogP2.43
Rot. Bonds5

About N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 79965892) has the molecular formula C11H19N3S2 and a molecular weight of 257.43 g/mol. Its IUPAC name is N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID79965892
Molecular FormulaC11H19N3S2
Molecular Weight257.43 g/mol
Exact Mass257.10
IUPAC NameN-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(C2CSCCS2)[nH]1
InChIInChI=1S/C11H19N3S2/c1-2-3-12-6-9-7-13-11(14-9)10-8-15-4-5-16-10/h7,10,12H,2-6,8H2,1H3,(H,13,14)
InChIKeyAABGDKLMEAHXFI-UHFFFAOYSA-N
XLogP2.43
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine (CID 79965892) is N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(C2CSCCS2)[nH]1.
What is the InChIKey of N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is AABGDKLMEAHXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S2/c1-2-3-12-6-9-7-13-11(14-9)10-8-15-4-5-16-10/h7,10,12H,2-6,8H2,1H3,(H,13,14).
What are the key properties of N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 257.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-dithian-2-yl)-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 79965892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).