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

C23H26N6O2S — CID 17089255

IUPAC1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C23H26N6O2S/c1-15-12-16(2)26-22(25-15)28-21(24-14-17-8-6-5-7-9-17)29-23(32)27-19-11-10-18(30-3)13-20(19)31-4/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,32)
InChIKeyYXKQNMMFOSHFGU-UHFFFAOYSA-N
MW450.57 g/mol
LogP4.07
Rot. Bonds6

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

1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 17089255) has the molecular formula C23H26N6O2S and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID17089255
Molecular FormulaC23H26N6O2S
Molecular Weight450.57 g/mol
Exact Mass450.18
IUPAC Name1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)c1
InChIInChI=1S/C23H26N6O2S/c1-15-12-16(2)26-22(25-15)28-21(24-14-17-8-6-5-7-9-17)29-23(32)27-19-11-10-18(30-3)13-20(19)31-4/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,32)
InChIKeyYXKQNMMFOSHFGU-UHFFFAOYSA-N
XLogP4.07
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
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'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088970
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-(2-ethylphenyl)thiourea
CID 17089001
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088993
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089470
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089510
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17089314

Frequently Asked Questions

What is the IUPAC name of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 17089255) is 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)c1.
What is the InChIKey of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is YXKQNMMFOSHFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S/c1-15-12-16(2)26-22(25-15)28-21(24-14-17-8-6-5-7-9-17)29-23(32)27-19-11-10-18(30-3)13-20(19)31-4/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,32).
What are the key properties of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 450.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17089255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).