1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea

C25H26N8OS — CID 17089228

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2cnc[nH]2)NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C25H26N8OS/c1-17-14-18(2)30-24(29-17)32-23(27-13-12-20-15-26-16-28-20)33-25(35)31-19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,14-16H,12-13H2,1-2H3,(H,26,28)(H3,27,29,30,31,32,33,35)
InChIKeyASHAIYJXBVYOTE-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.61
Rot. Bonds7

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea (PubChem CID 17089228) has the molecular formula C25H26N8OS and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
PubChem CID17089228
Molecular FormulaC25H26N8OS
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
SMILESCc1cc(C)nc(N/C(=N/CCc2cnc[nH]2)NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1
InChIInChI=1S/C25H26N8OS/c1-17-14-18(2)30-24(29-17)32-23(27-13-12-20-15-26-16-28-20)33-25(35)31-19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,14-16H,12-13H2,1-2H3,(H,26,28)(H3,27,29,30,31,32,33,35)
InChIKeyASHAIYJXBVYOTE-UHFFFAOYSA-N
XLogP4.61
TPSA112.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 16584027
1-(2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089225
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 16584044
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089216
1-cyclopropyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089238
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090060
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17090155
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea (CID 17089228) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea is Cc1cc(C)nc(N/C(=N/CCc2cnc[nH]2)NC(=S)Nc2ccc(Oc3ccccc3)cc2)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea?
The InChIKey is ASHAIYJXBVYOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8OS/c1-17-14-18(2)30-24(29-17)32-23(27-13-12-20-15-26-16-28-20)33-25(35)31-19-8-10-22(11-9-19)34-21-6-4-3-5-7-21/h3-11,14-16H,12-13H2,1-2H3,(H,26,28)(H3,27,29,30,31,32,33,35).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea has a molecular weight of 486.61 g/mol, XLogP of 4.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea is sourced from PubChem (CID 17089228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).