1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea

C26H24N4O4S — CID 24780479

IUPAC1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(N3CCOCC3)nc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C26H24N4O4S/c1-32-23-15-18(6-8-20(23)21-14-17-4-2-3-5-22(17)34-25(21)31)28-26(35)29-19-7-9-24(27-16-19)30-10-12-33-13-11-30/h2-9,14-16H,10-13H2,1H3,(H2,28,29,35)
InChIKeyCHLSKOOPHYSYRG-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.51
Rot. Bonds5

About 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea

1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea (PubChem CID 24780479) has the molecular formula C26H24N4O4S and a molecular weight of 488.57 g/mol. Its IUPAC name is 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
PubChem CID24780479
Molecular FormulaC26H24N4O4S
Molecular Weight488.57 g/mol
Exact Mass488.15
IUPAC Name1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(N3CCOCC3)nc2)ccc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C26H24N4O4S/c1-32-23-15-18(6-8-20(23)21-14-17-4-2-3-5-22(17)34-25(21)31)28-26(35)29-19-7-9-24(27-16-19)30-10-12-33-13-11-30/h2-9,14-16H,10-13H2,1H3,(H2,28,29,35)
InChIKeyCHLSKOOPHYSYRG-UHFFFAOYSA-N
XLogP4.51
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 2984352
3,5-dimethoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1256387
(E)-N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 17115785
5-chloro-2-methoxy-N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]benzamide
CID 3889487
N-(6-morpholin-4-yl-3-pyridinyl)naphthalene-2-carboxamide
CID 3975213
N-[[3-methoxy-4-(2-oxochromen-3-yl)phenyl]carbamoyl]-N-sulfanylbenzamide
CID 87482746
1-(6-morpholin-4-yl-3-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149882
5-methoxy-N-(6-morpholin-4-yl-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 25468464
1-cyclopropyl-3-(6-morpholin-4-yl-3-pyridinyl)thiourea
CID 94591469
methyl 5-[(2-methoxybenzoyl)carbamothioylamino]-2-morpholin-4-ylbenzoate
CID 42536141
2-methoxy-N-[4-(2-oxochromen-3-yl)phenyl]benzamide
CID 1378119
2-(2-methoxy-4-methylphenoxy)-N-(6-morpholin-4-yl-3-pyridinyl)acetamide
CID 55501091

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The IUPAC name of 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea (CID 24780479) is 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The canonical SMILES for 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea is COc1cc(NC(=S)Nc2ccc(N3CCOCC3)nc2)ccc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
The InChIKey is CHLSKOOPHYSYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4S/c1-32-23-15-18(6-8-20(23)21-14-17-4-2-3-5-22(17)34-25(21)31)28-26(35)29-19-7-9-24(27-16-19)30-10-12-33-13-11-30/h2-9,14-16H,10-13H2,1H3,(H2,28,29,35).
What are the key properties of 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea?
1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea has a molecular weight of 488.57 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-3-(6-morpholin-4-yl-3-pyridinyl)thiourea is sourced from PubChem (CID 24780479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).