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

C10H17N3OS — CID 139558262

IUPACN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine
SMILESCNCc1cnc(C2CCS(=O)CC2)[nH]1
InChIInChI=1S/C10H17N3OS/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)
InChIKeyNMNBLDBPFRQJBF-UHFFFAOYSA-N
MW227.33 g/mol
LogP0.76
Rot. Bonds3

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

N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine (PubChem CID 139558262) has the molecular formula C10H17N3OS and a molecular weight of 227.33 g/mol. Its IUPAC name is N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine
PubChem CID139558262
Molecular FormulaC10H17N3OS
Molecular Weight227.33 g/mol
Exact Mass227.11
IUPAC NameN-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine
SMILESCNCc1cnc(C2CCS(=O)CC2)[nH]1
InChIInChI=1S/C10H17N3OS/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)
InChIKeyNMNBLDBPFRQJBF-UHFFFAOYSA-N
XLogP0.76
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 50.76
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?
The IUPAC name of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine (CID 139558262) is N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine is CNCc1cnc(C2CCS(=O)CC2)[nH]1.
What is the InChIKey of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine?
The InChIKey is NMNBLDBPFRQJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3OS/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).
What are the key properties of N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine?
N-methyl-1-[2-(1-oxothian-4-yl)-1H-imidazol-5-yl]methanamine has a molecular weight of 227.33 g/mol, XLogP of 0.76, 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 is sourced from PubChem (CID 139558262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).