N-[(1-methylimidazol-2-yl)methyl]thian-3-amine

C10H17N3S — CID 63292249

IUPACN-[(1-methylimidazol-2-yl)methyl]thian-3-amine
SMILESCn1ccnc1CNC1CCCSC1
InChIInChI=1S/C10H17N3S/c1-13-5-4-11-10(13)7-12-9-3-2-6-14-8-9/h4-5,9,12H,2-3,6-8H2,1H3
InChIKeyALJYZEFOEZLQEW-UHFFFAOYSA-N
MW211.33 g/mol
LogP1.41
Rot. Bonds3

About N-[(1-methylimidazol-2-yl)methyl]thian-3-amine

N-[(1-methylimidazol-2-yl)methyl]thian-3-amine (PubChem CID 63292249) has the molecular formula C10H17N3S and a molecular weight of 211.33 g/mol. Its IUPAC name is N-[(1-methylimidazol-2-yl)methyl]thian-3-amine.

Molecular Properties

Compound NameN-[(1-methylimidazol-2-yl)methyl]thian-3-amine
PubChem CID63292249
Molecular FormulaC10H17N3S
Molecular Weight211.33 g/mol
Exact Mass211.11
IUPAC NameN-[(1-methylimidazol-2-yl)methyl]thian-3-amine
SMILESCn1ccnc1CNC1CCCSC1
InChIInChI=1S/C10H17N3S/c1-13-5-4-11-10(13)7-12-9-3-2-6-14-8-9/h4-5,9,12H,2-3,6-8H2,1H3
InChIKeyALJYZEFOEZLQEW-UHFFFAOYSA-N
XLogP1.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(1-methylimidazol-2-yl)methyl]thian-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The IUPAC name of N-[(1-methylimidazol-2-yl)methyl]thian-3-amine (CID 63292249) is N-[(1-methylimidazol-2-yl)methyl]thian-3-amine.
What is the SMILES notation for N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The canonical SMILES for N-[(1-methylimidazol-2-yl)methyl]thian-3-amine is Cn1ccnc1CNC1CCCSC1.
What is the InChIKey of N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
The InChIKey is ALJYZEFOEZLQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3S/c1-13-5-4-11-10(13)7-12-9-3-2-6-14-8-9/h4-5,9,12H,2-3,6-8H2,1H3.
What are the key properties of N-[(1-methylimidazol-2-yl)methyl]thian-3-amine?
N-[(1-methylimidazol-2-yl)methyl]thian-3-amine has a molecular weight of 211.33 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylimidazol-2-yl)methyl]thian-3-amine is sourced from PubChem (CID 63292249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).