1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

C18H15ClN2O3S — CID 17299503

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H15ClN2O3S/c1-10-7-17(22)24-16-9-12(4-5-13(10)16)20-18(25)21-14-8-11(19)3-6-15(14)23-2/h3-9H,1-2H3,(H2,20,21,25)
InChIKeyPDNFHVXRKYIQAD-UHFFFAOYSA-N
MW374.85 g/mol
LogP4.57
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (PubChem CID 17299503) has the molecular formula C18H15ClN2O3S and a molecular weight of 374.85 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
PubChem CID17299503
Molecular FormulaC18H15ClN2O3S
Molecular Weight374.85 g/mol
Exact Mass374.05
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C18H15ClN2O3S/c1-10-7-17(22)24-16-9-12(4-5-13(10)16)20-18(25)21-14-8-11(19)3-6-15(14)23-2/h3-9H,1-2H3,(H2,20,21,25)
InChIKeyPDNFHVXRKYIQAD-UHFFFAOYSA-N
XLogP4.57
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
CID 19680238
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
1-(4-methyl-2-oxochromen-7-yl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680130
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
1-(4,6-dimethylpyrimidin-2-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17297796
2-(3,4-dimethoxyphenyl)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2166757
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768
1-(4-methyl-2-oxochromen-7-yl)-3-nonylthiourea
CID 19651148
1-cyclooctyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650553
1-heptyl-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19650890

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea (CID 17299503) is 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is COc1ccc(Cl)cc1NC(=S)Nc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
The InChIKey is PDNFHVXRKYIQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3S/c1-10-7-17(22)24-16-9-12(4-5-13(10)16)20-18(25)21-14-8-11(19)3-6-15(14)23-2/h3-9H,1-2H3,(H2,20,21,25).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea has a molecular weight of 374.85 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea is sourced from PubChem (CID 17299503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).