4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione

C14H19N3O3S — CID 175538812

IUPAC4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
SMILESCOc1cc(NCC(O)Cc2c[nH]c(=S)[nH]2)cc(OC)c1
InChIInChI=1S/C14H19N3O3S/c1-19-12-4-9(5-13(6-12)20-2)15-8-11(18)3-10-7-16-14(21)17-10/h4-7,11,15,18H,3,8H2,1-2H3,(H2,16,17,21)
InChIKeyCMPLEVANWQWDNZ-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.10
Rot. Bonds7

About 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione

4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione (PubChem CID 175538812) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
PubChem CID175538812
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione
SMILESCOc1cc(NCC(O)Cc2c[nH]c(=S)[nH]2)cc(OC)c1
InChIInChI=1S/C14H19N3O3S/c1-19-12-4-9(5-13(6-12)20-2)15-8-11(18)3-10-7-16-14(21)17-10/h4-7,11,15,18H,3,8H2,1-2H3,(H2,16,17,21)
InChIKeyCMPLEVANWQWDNZ-UHFFFAOYSA-N
XLogP2.10
TPSA82.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-hydroxy-3-(2-methylanilino)propyl]-1,3-dihydroimidazole-2-thione
CID 175538718
1-cyclopentyl-3-(3,5-dimethoxyanilino)propan-2-ol
CID 103157053
5-[2-hydroxy-3-(4-methoxyanilino)propyl]-3H-1,3-oxazole-2-thione
CID 175538809
1-(3,5-dimethoxyanilino)-2-hydroxypentane-3-sulfonic acid
CID 139491459
3-(ethylamino)-5-methoxyphenol
CID 142928379
3-[(3-amino-5-methoxyanilino)methyl]pentan-1-ol
CID 80738189
1-(4-fluorophenoxy)-3-(3-methoxyanilino)propan-2-ol
CID 60719805
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318
1-chloro-3-[3-methoxy-5-(5-methyltetrazol-1-yl)anilino]propan-2-ol
CID 168637806
N-(2-ethoxyethyl)-3,5-dimethoxyaniline
CID 43387851
3-[(5-methoxy-1H-indol-7-yl)amino]propane-1,2-diol
CID 168596254
2-[(3,5-dimethoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 103369521

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione (CID 175538812) is 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione is COc1cc(NCC(O)Cc2c[nH]c(=S)[nH]2)cc(OC)c1.
What is the InChIKey of 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is CMPLEVANWQWDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-19-12-4-9(5-13(6-12)20-2)15-8-11(18)3-10-7-16-14(21)17-10/h4-7,11,15,18H,3,8H2,1-2H3,(H2,16,17,21).
What are the key properties of 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione?
4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 309.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethoxyanilino)-2-hydroxypropyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 175538812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).