1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine

C14H19N3S — CID 66230899

IUPAC1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H19N3S/c1-14(2,15)10-18-9-12-3-5-13(6-4-12)17-8-7-16-11-17/h3-8,11H,9-10,15H2,1-2H3
InChIKeyROUMVJWKNGREAK-UHFFFAOYSA-N
MW261.39 g/mol
LogP2.84
Rot. Bonds5

About 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine

1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine (PubChem CID 66230899) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine
PubChem CID66230899
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine
SMILESCC(C)(N)CSCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C14H19N3S/c1-14(2,15)10-18-9-12-3-5-13(6-4-12)17-8-7-16-11-17/h3-8,11H,9-10,15H2,1-2H3
InChIKeyROUMVJWKNGREAK-UHFFFAOYSA-N
XLogP2.84
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine (CID 66230899) is 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine is CC(C)(N)CSCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
The InChIKey is ROUMVJWKNGREAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-14(2,15)10-18-9-12-3-5-13(6-4-12)17-8-7-16-11-17/h3-8,11H,9-10,15H2,1-2H3.
What are the key properties of 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine?
1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine has a molecular weight of 261.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-imidazol-1-ylphenyl)methylsulfanyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66230899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).