2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine

C9H17N3S — CID 66222518

IUPAC2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine
SMILESCn1cncc1CSCC(C)(C)N
InChIInChI=1S/C9H17N3S/c1-9(2,10)6-13-5-8-4-11-7-12(8)3/h4,7H,5-6,10H2,1-3H3
InChIKeyMFINIPHUGQMOHC-UHFFFAOYSA-N
MW199.32 g/mol
LogP1.39
Rot. Bonds4

About 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine

2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine (PubChem CID 66222518) has the molecular formula C9H17N3S and a molecular weight of 199.32 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine
PubChem CID66222518
Molecular FormulaC9H17N3S
Molecular Weight199.32 g/mol
Exact Mass199.11
IUPAC Name2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine
SMILESCn1cncc1CSCC(C)(C)N
InChIInChI=1S/C9H17N3S/c1-9(2,10)6-13-5-8-4-11-7-12(8)3/h4,7H,5-6,10H2,1-3H3
InChIKeyMFINIPHUGQMOHC-UHFFFAOYSA-N
XLogP1.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine (CID 66222518) is 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine is Cn1cncc1CSCC(C)(C)N.
What is the InChIKey of 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine?
The InChIKey is MFINIPHUGQMOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3S/c1-9(2,10)6-13-5-8-4-11-7-12(8)3/h4,7H,5-6,10H2,1-3H3.
What are the key properties of 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine?
2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine has a molecular weight of 199.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylimidazol-4-yl)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66222518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).