1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

C23H23ClN6OS — CID 17089350

IUPAC1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H23ClN6OS/c1-14-12-15(2)27-22(26-14)29-21(25-13-17-4-8-19(24)9-5-17)30-23(32)28-20-10-6-18(7-11-20)16(3)31/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,32)
InChIKeyGUOITXLTTUKJGF-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.90
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea

1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (PubChem CID 17089350) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
PubChem CID17089350
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
SMILESCC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C23H23ClN6OS/c1-14-12-15(2)27-22(26-14)29-21(25-13-17-4-8-19(24)9-5-17)30-23(32)28-20-10-6-18(7-11-20)16(3)31/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,32)
InChIKeyGUOITXLTTUKJGF-UHFFFAOYSA-N
XLogP4.90
TPSA91.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.90
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

methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
methyl 4-[[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089388
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089420
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]-3-(4-methylphenyl)urea
CID 17089446
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea (CID 17089350) is 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is CC(=O)c1ccc(NC(=S)N/C(=N\Cc2ccc(Cl)cc2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
The InChIKey is GUOITXLTTUKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-14-12-15(2)27-22(26-14)29-21(25-13-17-4-8-19(24)9-5-17)30-23(32)28-20-10-6-18(7-11-20)16(3)31/h4-12H,13H2,1-3H3,(H3,25,26,27,28,29,30,32).
What are the key properties of 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea?
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea has a molecular weight of 467.00 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).