1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea

C20H18ClN3O4S — CID 71459050

IUPAC1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
SMILESCc1c(C)c2ccc(OCC(=O)NNC(=S)Nc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H18ClN3O4S/c1-11-12(2)19(26)28-17-9-15(7-8-16(11)17)27-10-18(25)23-24-20(29)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29)
InChIKeyNJAKMIAVABQRLK-UHFFFAOYSA-N
MW431.90 g/mol
LogP3.46
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea (PubChem CID 71459050) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
PubChem CID71459050
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea
SMILESCc1c(C)c2ccc(OCC(=O)NNC(=S)Nc3ccc(Cl)cc3)cc2oc1=O
InChIInChI=1S/C20H18ClN3O4S/c1-11-12(2)19(26)28-17-9-15(7-8-16(11)17)27-10-18(25)23-24-20(29)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29)
InChIKeyNJAKMIAVABQRLK-UHFFFAOYSA-N
XLogP3.46
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(4-chlorophenyl)ethylideneamino]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 71462599
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
N-(4-chlorophenyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 7740212
N-[4-(diethylsulfamoyl)phenyl]-2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 1079173
2-(3,4-dimethyl-2-oxochromen-7-yl)oxy-N-(3-hydroxypropyl)acetamide
CID 4901618
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dimethylphenoxy)acetyl]amino]thiourea
CID 8655021
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
2-(4-chlorophenoxy)-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 2675768
(3,4-dimethyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 2979976
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea (CID 71459050) is 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea is Cc1c(C)c2ccc(OCC(=O)NNC(=S)Nc3ccc(Cl)cc3)cc2oc1=O.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea?
The InChIKey is NJAKMIAVABQRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-11-12(2)19(26)28-17-9-15(7-8-16(11)17)27-10-18(25)23-24-20(29)22-14-5-3-13(21)4-6-14/h3-9H,10H2,1-2H3,(H,23,25)(H2,22,24,29).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea has a molecular weight of 431.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]thiourea is sourced from PubChem (CID 71459050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).