1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea

C19H17N3O4S — CID 135912218

IUPAC1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1OC
InChIInChI=1S/C19H17N3O4S/c1-20-19(27)22-21-10-12-13(23)8-16-17(18(12)25-2)14(24)9-15(26-16)11-6-4-3-5-7-11/h3-10,23H,1-2H3,(H2,20,22,27)/b21-10+
InChIKeyLTGCIIVCEUQQCX-UFFVCSGVSA-N
MW383.43 g/mol
LogP2.60
Rot. Bonds4

About 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea

1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea (PubChem CID 135912218) has the molecular formula C19H17N3O4S and a molecular weight of 383.43 g/mol. Its IUPAC name is 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea
PubChem CID135912218
Molecular FormulaC19H17N3O4S
Molecular Weight383.43 g/mol
Exact Mass383.09
IUPAC Name1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1OC
InChIInChI=1S/C19H17N3O4S/c1-20-19(27)22-21-10-12-13(23)8-16-17(18(12)25-2)14(24)9-15(26-16)11-6-4-3-5-7-11/h3-10,23H,1-2H3,(H2,20,22,27)/b21-10+
InChIKeyLTGCIIVCEUQQCX-UFFVCSGVSA-N
XLogP2.60
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
CID 163196715
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
5,7-dihydroxy-4-oxo-2-phenylchromene-6-carbaldehyde
CID 134156790
5,7-dihydroxy-6-methyl-2-phenylchromen-4-one
CID 11536318
5,7-dihydroxy-6-[(E)-3-methylbut-1-enyl]-2-phenylchromen-4-one
CID 167993314
5-(ethylaminooxy)-6,7-dihydroxy-2-phenylchromen-4-one
CID 175061039
6-ethoxy-5-hydroxy-7-methoxy-2-phenylchromen-4-one
CID 11209160
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
5,7-dihydroxy-8-methoxy-2-phenylchromen-4-one
CID 5281703
methyl 2-(5-hydroxy-7-methoxy-4-oxo-2-phenylchromen-6-yl)oxyacetate
CID 141463684
6-amino-5,7-dihydroxy-2-phenylchromen-4-one
CID 11242643
5,7-dimethoxy-6-(5-methoxy-6-methyl-4-oxopyran-2-yl)-2-phenylchromen-4-one
CID 10477206

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea (CID 135912218) is 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1OC.
What is the InChIKey of 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea?
The InChIKey is LTGCIIVCEUQQCX-UFFVCSGVSA-N. The full InChI is InChI=1S/C19H17N3O4S/c1-20-19(27)22-21-10-12-13(23)8-16-17(18(12)25-2)14(24)9-15(26-16)11-6-4-3-5-7-11/h3-10,23H,1-2H3,(H2,20,22,27)/b21-10+.
What are the key properties of 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea?
1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea has a molecular weight of 383.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea is sourced from PubChem (CID 135912218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).