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

C23H26N6S — CID 17089248

IUPAC1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C23H26N6S/c1-15-10-11-20(16(2)12-15)27-23(30)29-21(24-14-19-8-6-5-7-9-19)28-22-25-17(3)13-18(4)26-22/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,30)
InChIKeyRHORJOUUEGRUOQ-UHFFFAOYSA-N
MW418.57 g/mol
LogP4.66
Rot. Bonds4

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

1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 17089248) has the molecular formula C23H26N6S and a molecular weight of 418.57 g/mol. Its IUPAC name is 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID17089248
Molecular FormulaC23H26N6S
Molecular Weight418.57 g/mol
Exact Mass418.19
IUPAC Name1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(C)c1
InChIInChI=1S/C23H26N6S/c1-15-10-11-20(16(2)12-15)27-23(30)29-21(24-14-19-8-6-5-7-9-19)28-22-25-17(3)13-18(4)26-22/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,30)
InChIKeyRHORJOUUEGRUOQ-UHFFFAOYSA-N
XLogP4.66
TPSA74.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088970
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090046
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089216
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-(2-ethylphenyl)thiourea
CID 17089001

Frequently Asked Questions

What is the IUPAC name of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea (CID 17089248) is 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea is Cc1ccc(NC(=S)N/C(=N\Cc2ccccc2)Nc2nc(C)cc(C)n2)c(C)c1.
What is the InChIKey of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is RHORJOUUEGRUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6S/c1-15-10-11-20(16(2)12-15)27-23(30)29-21(24-14-19-8-6-5-7-9-19)28-22-25-17(3)13-18(4)26-22/h5-13H,14H2,1-4H3,(H3,24,25,26,27,28,29,30).
What are the key properties of 1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea?
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 418.57 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 4 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-dimethylphenyl)thiourea is sourced from PubChem (CID 17089248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).