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

C21H28N6O2S — CID 17089145

IUPAC1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N/C(=N/C2CCCC2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C21H28N6O2S/c1-13-11-14(2)23-19(22-13)26-20(24-15-7-5-6-8-15)27-21(30)25-17-12-16(28-3)9-10-18(17)29-4/h9-12,15H,5-8H2,1-4H3,(H3,22,23,24,25,26,27,30)
InChIKeyWSKOYRZQWIJKRR-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.81
Rot. Bonds5

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

1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 17089145) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID17089145
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC Name1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)N/C(=N/C2CCCC2)Nc2nc(C)cc(C)n2)c1
InChIInChI=1S/C21H28N6O2S/c1-13-11-14(2)23-19(22-13)26-20(24-15-7-5-6-8-15)27-21(30)25-17-12-16(28-3)9-10-18(17)29-4/h9-12,15H,5-8H2,1-4H3,(H3,22,23,24,25,26,27,30)
InChIKeyWSKOYRZQWIJKRR-UHFFFAOYSA-N
XLogP3.81
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.81
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'-cyclohexyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(3,5-dimethylphenyl)thiourea
CID 17089177
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089148
1-[N'-cyclopropyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(4-ethoxyphenyl)thiourea
CID 17089128
1-(2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(1H-imidazol-5-yl)ethyl]carbamimidoyl]thiourea
CID 17089225
1-[N'-benzyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 17089255
1-cyclopentyl-3-[N'-(2,3-dihydro-1H-inden-2-yl)-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]thiourea
CID 17078265
1-(4-chloro-2,5-dimethoxyphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]thiourea
CID 17089510
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-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-cyclopentyl-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]thiourea
CID 17089035
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)carbamimidoyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17089828

Frequently Asked Questions

What is the IUPAC name of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea (CID 17089145) is 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)N/C(=N/C2CCCC2)Nc2nc(C)cc(C)n2)c1.
What is the InChIKey of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is WSKOYRZQWIJKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c1-13-11-14(2)23-19(22-13)26-20(24-15-7-5-6-8-15)27-21(30)25-17-12-16(28-3)9-10-18(17)29-4/h9-12,15H,5-8H2,1-4H3,(H3,22,23,24,25,26,27,30).
What are the key properties of 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea?
1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 428.56 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-cyclopentyl-N-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 17089145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).