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

C24H29N7OS — CID 17090060

IUPAC1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
SMILESCOCCC/N=C(\NC(=S)Nc1ccc(Nc2ccccc2)cc1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C24H29N7OS/c1-17-16-18(2)27-23(26-17)30-22(25-14-7-15-32-3)31-24(33)29-21-12-10-20(11-13-21)28-19-8-5-4-6-9-19/h4-6,8-13,16,28H,7,14-15H2,1-3H3,(H3,25,26,27,29,30,31,33)
InChIKeyODBMCLYRAMMAGJ-UHFFFAOYSA-N
MW463.61 g/mol
LogP4.63
Rot. Bonds8

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

1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea (PubChem CID 17090060) has the molecular formula C24H29N7OS and a molecular weight of 463.61 g/mol. Its IUPAC name is 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
PubChem CID17090060
Molecular FormulaC24H29N7OS
Molecular Weight463.61 g/mol
Exact Mass463.22
IUPAC Name1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
SMILESCOCCC/N=C(\NC(=S)Nc1ccc(Nc2ccccc2)cc1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C24H29N7OS/c1-17-16-18(2)27-23(26-17)30-22(25-14-7-15-32-3)31-24(33)29-21-12-10-20(11-13-21)28-19-8-5-4-6-9-19/h4-6,8-13,16,28H,7,14-15H2,1-3H3,(H3,25,26,27,29,30,31,33)
InChIKeyODBMCLYRAMMAGJ-UHFFFAOYSA-N
XLogP4.63
TPSA95.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
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-methoxypropyl)carbamimidoyl]thiourea
CID 17090046
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 17090042
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17088941
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]-3-phenylthiourea
CID 16585037
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'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(4-phenoxyphenyl)thiourea
CID 17089228
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17090135
methyl 4-[[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089947
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-morpholin-4-ylpropyl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089962
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268

Frequently Asked Questions

What is the IUPAC name of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea (CID 17090060) is 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea is COCCC/N=C(\NC(=S)Nc1ccc(Nc2ccccc2)cc1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
The InChIKey is ODBMCLYRAMMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7OS/c1-17-16-18(2)27-23(26-17)30-22(25-14-7-15-32-3)31-24(33)29-21-12-10-20(11-13-21)28-19-8-5-4-6-9-19/h4-6,8-13,16,28H,7,14-15H2,1-3H3,(H3,25,26,27,29,30,31,33).
What are the key properties of 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea?
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea has a molecular weight of 463.61 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17090060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).