1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea

C25H24N4O2S — CID 23654131

IUPAC1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-26-25(32)28-19-10-14-22(15-11-19)31-21-12-8-18(9-13-21)23-16-27-24(29-23)17-30-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,27,29)(H2,26,28,32)
InChIKeyMJHYQVTYQPYQBX-UHFFFAOYSA-N
MW444.56 g/mol
LogP5.75
Rot. Bonds8

About 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea

1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea (PubChem CID 23654131) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea
PubChem CID23654131
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)cc1
InChIInChI=1S/C25H24N4O2S/c1-2-26-25(32)28-19-10-14-22(15-11-19)31-21-12-8-18(9-13-21)23-16-27-24(29-23)17-30-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,27,29)(H2,26,28,32)
InChIKeyMJHYQVTYQPYQBX-UHFFFAOYSA-N
XLogP5.75
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(phenoxymethyl)-5-[4-(4-phenylmethoxyphenoxy)phenyl]-1H-imidazole
CID 11487705
5-[4-(3-fluoro-4-isothiocyanatophenoxy)phenyl]-2-(phenoxymethyl)-1H-imidazole
CID 86761573
4-[2-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]ethyl]benzoic acid
CID 69142534
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
1-[(2R)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342646
1-(2-methylprop-2-enyl)-3-(4-phenoxyphenyl)thiourea
CID 3625084
1-[(2S)-butan-2-yl]-3-(4-phenoxyphenyl)thiourea
CID 7342647
1-ethyl-3-(3-phenoxypropyl)-2-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
CID 111418659
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-methoxyphenyl)thiourea
CID 3069269
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
1-amino-3-(4-phenoxyphenyl)thiourea
CID 2760348

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea (CID 23654131) is 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea is CCNC(=S)Nc1ccc(Oc2ccc(-c3cnc(COc4ccccc4)[nH]3)cc2)cc1.
What is the InChIKey of 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea?
The InChIKey is MJHYQVTYQPYQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-2-26-25(32)28-19-10-14-22(15-11-19)31-21-12-8-18(9-13-21)23-16-27-24(29-23)17-30-20-6-4-3-5-7-20/h3-16H,2,17H2,1H3,(H,27,29)(H2,26,28,32).
What are the key properties of 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea?
1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea has a molecular weight of 444.56 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[4-[2-(phenoxymethyl)-1H-imidazol-5-yl]phenoxy]phenyl]thiourea is sourced from PubChem (CID 23654131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).