(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine

C10H19N3S — CID 104943152

IUPAC(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1CCCSC
InChIInChI=1S/C10H19N3S/c1-3-9(11)10-7-12-8-13(10)5-4-6-14-2/h7-9H,3-6,11H2,1-2H3/t9-/m1/s1
InChIKeyXYXDDCIVOCDNOR-SECBINFHSA-N
MW213.35 g/mol
LogP2.05
Rot. Bonds6

About (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine

(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine (PubChem CID 104943152) has the molecular formula C10H19N3S and a molecular weight of 213.35 g/mol. Its IUPAC name is (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine
PubChem CID104943152
Molecular FormulaC10H19N3S
Molecular Weight213.35 g/mol
Exact Mass213.13
IUPAC Name(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1CCCSC
InChIInChI=1S/C10H19N3S/c1-3-9(11)10-7-12-8-13(10)5-4-6-14-2/h7-9H,3-6,11H2,1-2H3/t9-/m1/s1
InChIKeyXYXDDCIVOCDNOR-SECBINFHSA-N
XLogP2.05
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine?
The IUPAC name of (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine (CID 104943152) is (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine is CC[C@@H](N)c1cncn1CCCSC.
What is the InChIKey of (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine?
The InChIKey is XYXDDCIVOCDNOR-SECBINFHSA-N. The full InChI is InChI=1S/C10H19N3S/c1-3-9(11)10-7-12-8-13(10)5-4-6-14-2/h7-9H,3-6,11H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine?
(1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine has a molecular weight of 213.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]propan-1-amine is sourced from PubChem (CID 104943152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).