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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Related Compounds

4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
CID 175538812
3-[2-hydroxy-3-(2-methylanilino)propyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 175516372
sodium 2-hydroxy-3-(2-methylanilino)propane-1-sulfonate
CID 23689673
5-[2-hydroxy-3-(2-phenylanilino)propyl]-3H-1,3-oxazole-2-thione
CID 175538728
1-(4-chloro-3-methylphenoxy)-3-(2-methylanilino)propan-2-ol
CID 60901313
1-(2-methylanilino)-3-(1-phenylethoxy)propan-2-ol
CID 60902275
N-(2-ethylbutyl)-2-methylaniline
CID 29290197
2-(2-methylanilino)-1-(2,4,6-trimethylphenyl)ethanol
CID 82123675
1-[(4-chlorophenyl)methoxy]-3-(2-methylanilino)propan-2-ol
CID 60900159
1-chloro-3-[(3-methyl-1H-indol-7-yl)amino]propan-2-ol
CID 168636860
4-(2-methylanilino)butan-2-ol
CID 112693026
1-N-(2-methylphenyl)butane-1,2-diamine
CID 19374458

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).