1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea

C25H37N7OS — CID 17089847

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\C2CC(C)(C)NC(C)(C)C2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H37N7OS/c1-8-33-20-11-9-18(10-12-20)29-23(34)31-22(30-21-26-16(2)13-17(3)27-21)28-19-14-24(4,5)32-25(6,7)15-19/h9-13,19,32H,8,14-15H2,1-7H3,(H3,26,27,28,29,30,31,34)
InChIKeyYQLDQKHMALBGGN-UHFFFAOYSA-N
MW483.69 g/mol
LogP4.56
Rot. Bonds5

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 17089847) has the molecular formula C25H37N7OS and a molecular weight of 483.69 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID17089847
Molecular FormulaC25H37N7OS
Molecular Weight483.69 g/mol
Exact Mass483.28
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\C2CC(C)(C)NC(C)(C)C2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C25H37N7OS/c1-8-33-20-11-9-18(10-12-20)29-23(34)31-22(30-21-26-16(2)13-17(3)27-21)28-19-14-24(4,5)32-25(6,7)15-19/h9-13,19,32H,8,14-15H2,1-7H3,(H3,26,27,28,29,30,31,34)
InChIKeyYQLDQKHMALBGGN-UHFFFAOYSA-N
XLogP4.56
TPSA95.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.69
LogP ≤ 54.56
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'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089828
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089609
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-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089920
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
1-[N'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-ethylthiourea
CID 2960768
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 17089145
1-cyclopropyl-3-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]thiourea
CID 100564966
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
CID 100564852

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (CID 17089847) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N/C(=N\C2CC(C)(C)NC(C)(C)C2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is YQLDQKHMALBGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7OS/c1-8-33-20-11-9-18(10-12-20)29-23(34)31-22(30-21-26-16(2)13-17(3)27-21)28-19-14-24(4,5)32-25(6,7)15-19/h9-13,19,32H,8,14-15H2,1-7H3,(H3,26,27,28,29,30,31,34).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 483.69 g/mol, XLogP of 4.56, 5 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'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 17089847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).