N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride

C10H19Cl2N3OS — CID 139558261

IUPACN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride
SMILESCNCc1cnc(C2CCS(=O)CC2)[nH]1.Cl.Cl
InChIInChI=1S/C10H17N3OS.2ClH/c1-11-6-9-7-12-10(13-9)8-2-4-15(14)5-3-8;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H
InChIKeyXBTVDQQEZQDHKJ-UHFFFAOYSA-N
MW300.26 g/mol
LogP1.60
Rot. Bonds3

About N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride

N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride (PubChem CID 139558261) has the molecular formula C10H19Cl2N3OS and a molecular weight of 300.26 g/mol. Its IUPAC name is N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride.

Molecular Properties

Compound NameN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride
PubChem CID139558261
Molecular FormulaC10H19Cl2N3OS
Molecular Weight300.26 g/mol
Exact Mass299.06
IUPAC NameN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride
SMILESCNCc1cnc(C2CCS(=O)CC2)[nH]1.Cl.Cl
InChIInChI=1S/C10H17N3OS.2ClH/c1-11-6-9-7-12-10(13-9)8-2-4-15(14)5-3-8;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H
InChIKeyXBTVDQQEZQDHKJ-UHFFFAOYSA-N
XLogP1.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride?
The IUPAC name of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride (CID 139558261) is N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride.
What is the SMILES notation for N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride?
The canonical SMILES for N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride is CNCc1cnc(C2CCS(=O)CC2)[nH]1.Cl.Cl.
What is the InChIKey of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride?
The InChIKey is XBTVDQQEZQDHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS.2ClH/c1-11-6-9-7-12-10(13-9)8-2-4-15(14)5-3-8;;/h7-8,11H,2-6H2,1H3,(H,12,13);2*1H.
What are the key properties of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride?
N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride has a molecular weight of 300.26 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine;dihydrochloride is sourced from PubChem (CID 139558261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).