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

C19H24N6OS — CID 17089128

IUPAC1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\C2CC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C19H24N6OS/c1-4-26-16-9-7-15(8-10-16)23-19(27)25-18(22-14-5-6-14)24-17-20-12(2)11-13(3)21-17/h7-11,14H,4-6H2,1-3H3,(H3,20,21,22,23,24,25,27)
InChIKeyHLOWOMOWRUNJFF-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.41
Rot. Bonds5

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

1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (PubChem CID 17089128) has the molecular formula C19H24N6OS and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
PubChem CID17089128
Molecular FormulaC19H24N6OS
Molecular Weight384.51 g/mol
Exact Mass384.17
IUPAC Name1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)N/C(=N\C2CC2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C19H24N6OS/c1-4-26-16-9-7-15(8-10-16)23-19(27)25-18(22-14-5-6-14)24-17-20-12(2)11-13(3)21-17/h7-11,14H,4-6H2,1-3H3,(H3,20,21,22,23,24,25,27)
InChIKeyHLOWOMOWRUNJFF-UHFFFAOYSA-N
XLogP3.41
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089847
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
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'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089609
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-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-[4-(4-ethoxyanilino)-6-methylpyrimidin-2-yl]-3-methylthiourea
CID 100564852

Frequently Asked Questions

What is the IUPAC name of 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea (CID 17089128) is 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)N/C(=N\C2CC2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
The InChIKey is HLOWOMOWRUNJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6OS/c1-4-26-16-9-7-15(8-10-16)23-19(27)25-18(22-14-5-6-14)24-17-20-12(2)11-13(3)21-17/h7-11,14H,4-6H2,1-3H3,(H3,20,21,22,23,24,25,27).
What are the key properties of 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea?
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea has a molecular weight of 384.51 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 17089128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).