1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea

C30H26FN7O6S — CID 16663563

IUPAC1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(CCNC(=S)Nc2nc(NC(=O)Nc3ccc(F)cc3)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC
InChIInChI=1S/C30H26FN7O6S/c1-41-22-12-7-17(15-24(22)42-2)13-14-32-30(45)38-27-34-26(35-28(40)33-19-10-8-18(31)9-11-19)36-29(37-27)44-23-16-25(39)43-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,40,45)
InChIKeyILZNOZSZYLLGFB-UHFFFAOYSA-N
MW631.65 g/mol
LogP5.10
Rot. Bonds10

About 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea

1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea (PubChem CID 16663563) has the molecular formula C30H26FN7O6S and a molecular weight of 631.65 g/mol. Its IUPAC name is 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea
PubChem CID16663563
Molecular FormulaC30H26FN7O6S
Molecular Weight631.65 g/mol
Exact Mass631.16
IUPAC Name1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea
SMILESCOc1ccc(CCNC(=S)Nc2nc(NC(=O)Nc3ccc(F)cc3)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC
InChIInChI=1S/C30H26FN7O6S/c1-41-22-12-7-17(15-24(22)42-2)13-14-32-30(45)38-27-34-26(35-28(40)33-19-10-8-18(31)9-11-19)36-29(37-27)44-23-16-25(39)43-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,40,45)
InChIKeyILZNOZSZYLLGFB-UHFFFAOYSA-N
XLogP5.10
TPSA161.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.65
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea
CID 16663335
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[3-(3,4-dimethoxyphenyl)propyl]-3-phenylurea
CID 48559749
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrimidin-2-ylurea
CID 108891346
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109309729
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109309712
4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]benzoic acid
CID 108891296
2-[2-(3,4-dimethoxyphenyl)ethylamino]-N-(4-fluorophenyl)pyrimidine-5-carboxamide
CID 109261372
N-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]phenyl]furan-2-carboxamide
CID 32521036
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea (CID 16663563) is 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea is COc1ccc(CCNC(=S)Nc2nc(NC(=O)Nc3ccc(F)cc3)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC.
What is the InChIKey of 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea?
The InChIKey is ILZNOZSZYLLGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN7O6S/c1-41-22-12-7-17(15-24(22)42-2)13-14-32-30(45)38-27-34-26(35-28(40)33-19-10-8-18(31)9-11-19)36-29(37-27)44-23-16-25(39)43-21-6-4-3-5-20(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,40,45).
What are the key properties of 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea?
1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea has a molecular weight of 631.65 g/mol, XLogP of 5.10, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 16663563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).