1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea

C24H27ClN6O2S — CID 17089470

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
SMILESCOc1cc(NC(=S)N/C(=N/CCc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-15-12-16(2)28-23(27-15)30-22(26-11-10-17-8-6-5-7-9-17)31-24(34)29-19-14-20(32-3)18(25)13-21(19)33-4/h5-9,12-14H,10-11H2,1-4H3,(H3,26,27,28,29,30,31,34)
InChIKeyKZZKJGBRCKABDF-UHFFFAOYSA-N
MW499.04 g/mol
LogP4.76
Rot. Bonds7

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea (PubChem CID 17089470) has the molecular formula C24H27ClN6O2S and a molecular weight of 499.04 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
PubChem CID17089470
Molecular FormulaC24H27ClN6O2S
Molecular Weight499.04 g/mol
Exact Mass498.16
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
SMILESCOc1cc(NC(=S)N/C(=N/CCc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl
InChIInChI=1S/C24H27ClN6O2S/c1-15-12-16(2)28-23(27-15)30-22(26-11-10-17-8-6-5-7-9-17)31-24(34)29-19-14-20(32-3)18(25)13-21(19)33-4/h5-9,12-14H,10-11H2,1-4H3,(H3,26,27,28,29,30,31,34)
InChIKeyKZZKJGBRCKABDF-UHFFFAOYSA-N
XLogP4.76
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 54.76
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-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089510
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N'-(2,2-dimethoxyethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17088903
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089502
1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 17089753
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea
CID 17089478
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-(2-chloro-4-methylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-hydroxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17090130
1-(5-chloro-2-methoxyphenyl)-3-[N'-[(4-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17089348
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]-3-(2-methoxyphenyl)thiourea
CID 16584027
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-fluorophenyl)ethyl]carbamimidoyl]thiourea
CID 17088942
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-(4-fluorophenyl)ethyl]carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17088940

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea (CID 17089470) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea is COc1cc(NC(=S)N/C(=N/CCc2ccccc2)Nc2nc(C)cc(C)n2)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
The InChIKey is KZZKJGBRCKABDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O2S/c1-15-12-16(2)28-23(27-15)30-22(26-11-10-17-8-6-5-7-9-17)31-24(34)29-19-14-20(32-3)18(25)13-21(19)33-4/h5-9,12-14H,10-11H2,1-4H3,(H3,26,27,28,29,30,31,34).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea has a molecular weight of 499.04 g/mol, XLogP of 4.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-phenylethyl)carbamimidoyl]thiourea is sourced from PubChem (CID 17089470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).