4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione

C13H17N3OS — CID 175538718

IUPAC4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione
SMILESCc1ccccc1NCC(O)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H17N3OS/c1-9-4-2-3-5-12(9)14-8-11(17)6-10-7-15-13(18)16-10/h2-5,7,11,14,17H,6,8H2,1H3,(H2,15,16,18)
InChIKeyIZYOGFVZZFBIGC-UHFFFAOYSA-N
MW263.37 g/mol
LogP2.40
Rot. Bonds5

About 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione

4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione (PubChem CID 175538718) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione
PubChem CID175538718
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione
SMILESCc1ccccc1NCC(O)Cc1c[nH]c(=S)[nH]1
InChIInChI=1S/C13H17N3OS/c1-9-4-2-3-5-12(9)14-8-11(17)6-10-7-15-13(18)16-10/h2-5,7,11,14,17H,6,8H2,1H3,(H2,15,16,18)
InChIKeyIZYOGFVZZFBIGC-UHFFFAOYSA-N
XLogP2.40
TPSA63.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione (CID 175538718) is 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione is Cc1ccccc1NCC(O)Cc1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is IZYOGFVZZFBIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-4-2-3-5-12(9)14-8-11(17)6-10-7-15-13(18)16-10/h2-5,7,11,14,17H,6,8H2,1H3,(H2,15,16,18).
What are the key properties of 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione?
4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 263.37 g/mol, XLogP of 2.40, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 175538718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).