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

C30H26ClN7O5S2 — CID 16663335

IUPAC1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2nc(NC(=S)Nc3ccccc3Cl)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC
InChIInChI=1S/C30H26ClN7O5S2/c1-40-22-12-11-17(15-24(22)41-2)13-14-32-29(44)37-26-34-27(38-30(45)33-20-9-5-4-8-19(20)31)36-28(35-26)43-23-16-25(39)42-21-10-6-3-7-18(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,44,45)
InChIKeyKGHVALBABBZPEK-UHFFFAOYSA-N
MW664.17 g/mol
LogP5.78
Rot. Bonds10

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

1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea (PubChem CID 16663335) has the molecular formula C30H26ClN7O5S2 and a molecular weight of 664.17 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea
PubChem CID16663335
Molecular FormulaC30H26ClN7O5S2
Molecular Weight664.17 g/mol
Exact Mass663.11
IUPAC Name1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea
SMILESCOc1ccc(CCNC(=S)Nc2nc(NC(=S)Nc3ccccc3Cl)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC
InChIInChI=1S/C30H26ClN7O5S2/c1-40-22-12-11-17(15-24(22)41-2)13-14-32-29(44)37-26-34-27(38-30(45)33-20-9-5-4-8-19(20)31)36-28(35-26)43-23-16-25(39)42-21-10-6-3-7-18(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,44,45)
InChIKeyKGHVALBABBZPEK-UHFFFAOYSA-N
XLogP5.78
TPSA144.69 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.17
LogP ≤ 55.78
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-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]-3-(4-fluorophenyl)urea
CID 16663563
1-(2-chlorophenyl)-3-[3-(3,4-dimethoxyphenyl)propyl]thiourea
CID 48553603
2-(3,4-dimethoxyphenyl)-N-[(1R)-2,2,2-trichloro-1-[(2-chlorophenyl)carbamothioylamino]ethyl]acetamide
CID 1380668
1-[2-(4-chlorophenyl)sulfanylphenyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19677496
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylsulfanylphenyl)thiourea
CID 19677683
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4823564
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
1-[3-(3,4-dimethoxyphenyl)propyl]-3-(2-ethoxyphenyl)thiourea
CID 100703277
1-(2-chloro-4-methylphenyl)-3-[2-(4-ethoxy-3-methoxyphenyl)ethyl]thiourea
CID 4669226
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea?
The IUPAC name of 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) is 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea is COc1ccc(CCNC(=S)Nc2nc(NC(=S)Nc3ccccc3Cl)nc(Oc3cc(=O)oc4ccccc34)n2)cc1OC.
What is the InChIKey of 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea?
The InChIKey is KGHVALBABBZPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN7O5S2/c1-40-22-12-11-17(15-24(22)41-2)13-14-32-29(44)37-26-34-27(38-30(45)33-20-9-5-4-8-19(20)31)36-28(35-26)43-23-16-25(39)42-21-10-6-3-7-18(21)23/h3-12,15-16H,13-14H2,1-2H3,(H4,32,33,34,35,36,37,38,44,45).
What are the key properties of 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea?
1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea has a molecular weight of 664.17 g/mol, XLogP of 5.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamothioylamino]-6-(2-oxochromen-4-yl)oxy-1,3,5-triazin-2-yl]thiourea is sourced from PubChem (CID 16663335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).