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

C23H33N7O2S — CID 17089962

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\CCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H33N7O2S/c1-4-32-20-8-6-19(7-9-20)27-23(33)29-21(28-22-25-17(2)16-18(3)26-22)24-10-5-11-30-12-14-31-15-13-30/h6-9,16H,4-5,10-15H2,1-3H3,(H3,24,25,26,27,28,29,33)
InChIKeyUIMTYXGJZLJAPC-UHFFFAOYSA-N
MW471.63 g/mol
LogP2.97
Rot. Bonds8

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 17089962) has the molecular formula C23H33N7O2S and a molecular weight of 471.63 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID17089962
Molecular FormulaC23H33N7O2S
Molecular Weight471.63 g/mol
Exact Mass471.24
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\CCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H33N7O2S/c1-4-32-20-8-6-19(7-9-20)27-23(33)29-21(28-22-25-17(2)16-18(3)26-22)24-10-5-11-30-12-14-31-15-13-30/h6-9,16H,4-5,10-15H2,1-3H3,(H3,24,25,26,27,28,29,33)
InChIKeyUIMTYXGJZLJAPC-UHFFFAOYSA-N
XLogP2.97
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089920
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089947
1-(3,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]thiourea
CID 17089932
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089960
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 17089946
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17090155
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089609
1-[N'-[2-(4-chlorophenyl)ethyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089575
1-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]urea
CID 17089922
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 17089094

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (CID 17089962) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N/C(=N\CCCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is UIMTYXGJZLJAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7O2S/c1-4-32-20-8-6-19(7-9-20)27-23(33)29-21(28-22-25-17(2)16-18(3)26-22)24-10-5-11-30-12-14-31-15-13-30/h6-9,16H,4-5,10-15H2,1-3H3,(H3,24,25,26,27,28,29,33).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 471.63 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 17089962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).