N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H18N4S — CID 82902682

IUPACN-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cncn2C)nc1C
InChIInChI=1S/C12H18N4S/c1-4-5-13-7-11-9(2)15-12(17-11)10-6-14-8-16(10)3/h6,8,13H,4-5,7H2,1-3H3
InChIKeyMETYNTAARQWQFS-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.35
Rot. Bonds5

About N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 82902682) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID82902682
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC NameN-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(-c2cncn2C)nc1C
InChIInChI=1S/C12H18N4S/c1-4-5-13-7-11-9(2)15-12(17-11)10-6-14-8-16(10)3/h6,8,13H,4-5,7H2,1-3H3
InChIKeyMETYNTAARQWQFS-UHFFFAOYSA-N
XLogP2.35
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 82902682) is N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(-c2cncn2C)nc1C.
What is the InChIKey of N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is METYNTAARQWQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c1-4-5-13-7-11-9(2)15-12(17-11)10-6-14-8-16(10)3/h6,8,13H,4-5,7H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 250.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(3-methylimidazol-4-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 82902682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).