1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

C18H21F3N6O2S — CID 17090042

IUPAC1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOCC/N=C(\NC(=S)Nc1cccc(OC(F)(F)F)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C18H21F3N6O2S/c1-11-9-12(2)24-16(23-11)26-15(22-7-8-28-3)27-17(30)25-13-5-4-6-14(10-13)29-18(19,20)21/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26,27,30)
InChIKeyULRPEFQHKZHLED-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.39
Rot. Bonds6

About 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea

1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (PubChem CID 17090042) has the molecular formula C18H21F3N6O2S and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.

Molecular Properties

Compound Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
PubChem CID17090042
Molecular FormulaC18H21F3N6O2S
Molecular Weight442.47 g/mol
Exact Mass442.14
IUPAC Name1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
SMILESCOCC/N=C(\NC(=S)Nc1cccc(OC(F)(F)F)c1)Nc1nc(C)cc(C)n1
InChIInChI=1S/C18H21F3N6O2S/c1-11-9-12(2)24-16(23-11)26-15(22-7-8-28-3)27-17(30)25-13-5-4-6-14(10-13)29-18(19,20)21/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26,27,30)
InChIKeyULRPEFQHKZHLED-UHFFFAOYSA-N
XLogP3.39
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.39
H-Bond Donors ≤ 53
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-(3-chlorophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]urea
CID 17090040
1-(4-anilinophenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(3-methoxypropyl)carbamimidoyl]thiourea
CID 17090060
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-imidazol-5-yl)ethyl]carbamimidoyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 16584044
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
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-methoxyphenyl)methyl]carbamimidoyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17089041
1-(3,4-dimethylphenyl)-3-[N-(4,6-dimethylpyrimidin-2-yl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]thiourea
CID 17089416
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(pyridin-3-ylmethyl)carbamimidoyl]-3-(4-fluorophenyl)thiourea
CID 17089712
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488762
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'-[(3-methoxyphenyl)methyl]carbamimidoyl]-3-ethylthiourea
CID 17088995

Frequently Asked Questions

What is the IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The IUPAC name of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea (CID 17090042) is 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea.
What is the SMILES notation for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The canonical SMILES for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is COCC/N=C(\NC(=S)Nc1cccc(OC(F)(F)F)c1)Nc1nc(C)cc(C)n1.
What is the InChIKey of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
The InChIKey is ULRPEFQHKZHLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O2S/c1-11-9-12(2)24-16(23-11)26-15(22-7-8-28-3)27-17(30)25-13-5-4-6-14(10-13)29-18(19,20)21/h4-6,9-10H,7-8H2,1-3H3,(H3,22,23,24,25,26,27,30).
What are the key properties of 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea?
1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea has a molecular weight of 442.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N-(4,6-dimethylpyrimidin-2-yl)-N'-(2-methoxyethyl)carbamimidoyl]-3-[3-(trifluoromethoxy)phenyl]thiourea is sourced from PubChem (CID 17090042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).