1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea

C21H24N6O2S — CID 17089314

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(C/N=C(\NC(=S)NCc2ccco2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H24N6O2S/c1-14-11-15(2)25-20(24-14)26-19(22-12-16-6-8-17(28-3)9-7-16)27-21(30)23-13-18-5-4-10-29-18/h4-11H,12-13H2,1-3H3,(H3,22,23,24,25,26,27,30)
InChIKeyZOCMZKBHMLHIRO-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.33
Rot. Bonds6

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 17089314) has the molecular formula C21H24N6O2S and a molecular weight of 424.53 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID17089314
Molecular FormulaC21H24N6O2S
Molecular Weight424.53 g/mol
Exact Mass424.17
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(C/N=C(\NC(=S)NCc2ccco2)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C21H24N6O2S/c1-14-11-15(2)25-20(24-14)26-19(22-12-16-6-8-17(28-3)9-7-16)27-21(30)23-13-18-5-4-10-29-18/h4-11H,12-13H2,1-3H3,(H3,22,23,24,25,26,27,30)
InChIKeyZOCMZKBHMLHIRO-UHFFFAOYSA-N
XLogP3.33
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.33
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-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995
1-(2,5-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]thiourea
CID 17089620
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
dimethyl 5-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089641
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17090274
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(furan-2-ylmethyl)carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089648
1-[2-(furan-2-yl)ethyl]-3-(furan-2-ylmethyl)-2-[(4-methoxyphenyl)methyl]guanidine
CID 111491358
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17088970
1-[2-(furan-2-yl)ethyl]-2,3-bis[(4-methoxyphenyl)methyl]guanidine
CID 111768977
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-(2-ethylphenyl)thiourea
CID 17089001
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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea (CID 17089314) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea is COc1ccc(C/N=C(\NC(=S)NCc2ccco2)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZOCMZKBHMLHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O2S/c1-14-11-15(2)25-20(24-14)26-19(22-12-16-6-8-17(28-3)9-7-16)27-21(30)23-13-18-5-4-10-29-18/h4-11H,12-13H2,1-3H3,(H3,22,23,24,25,26,27,30).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 424.53 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 17089314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).