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

C23H25ClN6O2S — CID 17089381

IUPAC1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N/C(=N/Cc2ccccc2Cl)Nc2nc(C)cc(C)n2)cc(OC)c1
InChIInChI=1S/C23H25ClN6O2S/c1-14-9-15(2)27-22(26-14)29-21(25-13-16-7-5-6-8-20(16)24)30-23(33)28-17-10-18(31-3)12-19(11-17)32-4/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,33)
InChIKeyYMZMTCNHKRARGH-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.72
Rot. Bonds6

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

1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea (PubChem CID 17089381) has the molecular formula C23H25ClN6O2S and a molecular weight of 485.01 g/mol. Its IUPAC name is 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea
PubChem CID17089381
Molecular FormulaC23H25ClN6O2S
Molecular Weight485.01 g/mol
Exact Mass484.14
IUPAC Name1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea
SMILESCOc1cc(NC(=S)N/C(=N/Cc2ccccc2Cl)Nc2nc(C)cc(C)n2)cc(OC)c1
InChIInChI=1S/C23H25ClN6O2S/c1-14-9-15(2)27-22(26-14)29-21(25-13-16-7-5-6-8-20(16)24)30-23(33)28-17-10-18(31-3)12-19(11-17)32-4/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,33)
InChIKeyYMZMTCNHKRARGH-UHFFFAOYSA-N
XLogP4.72
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.72
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

methyl 4-[[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzoate
CID 17089388
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089041
1-(2,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089012
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 17089266
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-(2-ethylphenyl)thiourea
CID 17089001
1-[(2-chlorophenyl)methyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 800738
dimethyl 5-[[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 17089268
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]urea
CID 17089048
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 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea (CID 17089381) is 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea is COc1cc(NC(=S)N/C(=N/Cc2ccccc2Cl)Nc2nc(C)cc(C)n2)cc(OC)c1.
What is the InChIKey of 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea?
The InChIKey is YMZMTCNHKRARGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6O2S/c1-14-9-15(2)27-22(26-14)29-21(25-13-16-7-5-6-8-20(16)24)30-23(33)28-17-10-18(31-3)12-19(11-17)32-4/h5-12H,13H2,1-4H3,(H3,25,26,27,28,29,30,33).
What are the key properties of 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea?
1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea has a molecular weight of 485.01 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[(2-chlorophenyl)methyl]-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17089381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).