dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate

C25H26N6O4S — CID 17089268

IUPACdimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N/C(=N/Cc2ccccc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C25H26N6O4S/c1-15-10-16(2)28-24(27-15)30-23(26-14-17-8-6-5-7-9-17)31-25(36)29-20-12-18(21(32)34-3)11-19(13-20)22(33)35-4/h5-13H,14H2,1-4H3,(H3,26,27,28,29,30,31,36)
InChIKeyLACKPBZQTPGZTM-UHFFFAOYSA-N
MW506.59 g/mol
LogP3.62
Rot. Bonds6

About dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate (PubChem CID 17089268) has the molecular formula C25H26N6O4S and a molecular weight of 506.59 g/mol. Its IUPAC name is dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
PubChem CID17089268
Molecular FormulaC25H26N6O4S
Molecular Weight506.59 g/mol
Exact Mass506.17
IUPAC Namedimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)N/C(=N/Cc2ccccc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1
InChIInChI=1S/C25H26N6O4S/c1-15-10-16(2)28-24(27-15)30-23(26-14-17-8-6-5-7-9-17)31-25(36)29-20-12-18(21(32)34-3)11-19(13-20)22(33)35-4/h5-13H,14H2,1-4H3,(H3,26,27,28,29,30,31,36)
InChIKeyLACKPBZQTPGZTM-UHFFFAOYSA-N
XLogP3.62
TPSA126.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.59
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089641
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]carbamothioylamino]benzoate
CID 17089430
methyl 4-[[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089388
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
1-(4-acetylphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089350
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
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'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
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-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089305

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate (CID 17089268) is dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)N/C(=N/Cc2ccccc2)Nc2nc(C)cc(C)n2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
The InChIKey is LACKPBZQTPGZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O4S/c1-15-10-16(2)28-24(27-15)30-23(26-14-17-8-6-5-7-9-17)31-25(36)29-20-12-18(21(32)34-3)11-19(13-20)22(33)35-4/h5-13H,14H2,1-4H3,(H3,26,27,28,29,30,31,36).
What are the key properties of dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate has a molecular weight of 506.59 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 17089268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).