1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea

C23H23ClN4O4S — CID 155526110

IUPAC1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea
SMILESCOc1cc(-c2ccc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)c(C)n2)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4S/c1-13-17(22(29)27-28-23(33)26-16-7-5-15(24)6-8-16)9-10-18(25-13)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-12H,1-4H3,(H,27,29)(H2,26,28,33)
InChIKeySWRFXRMMQVTOJG-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.37
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea

1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea (PubChem CID 155526110) has the molecular formula C23H23ClN4O4S and a molecular weight of 486.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea
PubChem CID155526110
Molecular FormulaC23H23ClN4O4S
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC Name1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea
SMILESCOc1cc(-c2ccc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)c(C)n2)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4S/c1-13-17(22(29)27-28-23(33)26-16-7-5-15(24)6-8-16)9-10-18(25-13)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-12H,1-4H3,(H,27,29)(H2,26,28,33)
InChIKeySWRFXRMMQVTOJG-UHFFFAOYSA-N
XLogP4.37
TPSA93.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea (CID 155526110) is 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea is COc1cc(-c2ccc(C(=O)NNC(=S)Nc3ccc(Cl)cc3)c(C)n2)cc(OC)c1OC.
What is the InChIKey of 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea?
The InChIKey is SWRFXRMMQVTOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4S/c1-13-17(22(29)27-28-23(33)26-16-7-5-15(24)6-8-16)9-10-18(25-13)14-11-19(30-2)21(32-4)20(12-14)31-3/h5-12H,1-4H3,(H,27,29)(H2,26,28,33).
What are the key properties of 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea?
1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea has a molecular weight of 486.98 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[[2-methyl-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonyl]amino]thiourea is sourced from PubChem (CID 155526110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).