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

C22H31N7O2S — CID 17089920

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\CCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H31N7O2S/c1-4-31-19-7-5-18(6-8-19)26-22(32)28-20(23-9-10-29-11-13-30-14-12-29)27-21-24-16(2)15-17(3)25-21/h5-8,15H,4,9-14H2,1-3H3,(H3,23,24,25,26,27,28,32)
InChIKeyRJHUPCUMWHHYDR-UHFFFAOYSA-N
MW457.60 g/mol
LogP2.58
Rot. Bonds7

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

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 17089920) has the molecular formula C22H31N7O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID17089920
Molecular FormulaC22H31N7O2S
Molecular Weight457.60 g/mol
Exact Mass457.23
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\CCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H31N7O2S/c1-4-31-19-7-5-18(6-8-19)26-22(32)28-20(23-9-10-29-11-13-30-14-12-29)27-21-24-16(2)15-17(3)25-21/h5-8,15H,4,9-14H2,1-3H3,(H3,23,24,25,26,27,28,32)
InChIKeyRJHUPCUMWHHYDR-UHFFFAOYSA-N
XLogP2.58
TPSA95.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
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'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17090155
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-(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'-(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-(4-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]urea
CID 17089964
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479
1-(4-ethoxyphenyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 8618749

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (CID 17089920) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N/C(=N\CCN2CCOCC2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is RJHUPCUMWHHYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2S/c1-4-31-19-7-5-18(6-8-19)26-22(32)28-20(23-9-10-29-11-13-30-14-12-29)27-21-24-16(2)15-17(3)25-21/h5-8,15H,4,9-14H2,1-3H3,(H3,23,24,25,26,27,28,32).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 457.60 g/mol, XLogP of 2.58, 7 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'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 17089920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).