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

C24H28N6OS — CID 17089305

IUPAC1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
SMILESCOc1ccc(C/N=C(\NC(=S)Nc2cccc(C)c2C)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C24H28N6OS/c1-15-7-6-8-21(18(15)4)28-24(32)30-22(29-23-26-16(2)13-17(3)27-23)25-14-19-9-11-20(31-5)12-10-19/h6-13H,14H2,1-5H3,(H3,25,26,27,28,29,30,32)
InChIKeyTZXLLHYBMFELTG-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.67
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea (PubChem CID 17089305) has the molecular formula C24H28N6OS and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
PubChem CID17089305
Molecular FormulaC24H28N6OS
Molecular Weight448.60 g/mol
Exact Mass448.20
IUPAC Name1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea
SMILESCOc1ccc(C/N=C(\NC(=S)Nc2cccc(C)c2C)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C24H28N6OS/c1-15-7-6-8-21(18(15)4)28-24(32)30-22(29-23-26-16(2)13-17(3)27-23)25-14-19-9-11-20(31-5)12-10-19/h6-13H,14H2,1-5H3,(H3,25,26,27,28,29,30,32)
InChIKeyTZXLLHYBMFELTG-UHFFFAOYSA-N
XLogP4.67
TPSA83.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.67
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

1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methylpropyl)carbamimidoyl]thiourea
CID 17089072
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090064
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'-[(4-methoxyphenyl)methyl]carbamimidoyl]-3-(furan-2-ylmethyl)thiourea
CID 17089314
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethylphenyl)thiourea
CID 17089248
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-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]-3-(2-methylphenyl)thiourea
CID 17089607
1-(2-chloro-3-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(thiophen-2-ylmethyl)carbamimidoyl]thiourea
CID 17089583

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea (CID 17089305) is 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea is COc1ccc(C/N=C(\NC(=S)Nc2cccc(C)c2C)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea?
The InChIKey is TZXLLHYBMFELTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6OS/c1-15-7-6-8-21(18(15)4)28-24(32)30-22(29-23-26-16(2)13-17(3)27-23)25-14-19-9-11-20(31-5)12-10-19/h6-13H,14H2,1-5H3,(H3,25,26,27,28,29,30,32).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea?
1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea has a molecular weight of 448.60 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]thiourea is sourced from PubChem (CID 17089305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).