benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate

C20H18N2O4S2 — CID 163196715

IUPACbenzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
SMILESCOc1c(/C=N\NC(=S)SCc2ccccc2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C20H18N2O4S2/c1-12-8-16(24)18-17(26-12)9-15(23)14(19(18)25-2)10-21-22-20(27)28-11-13-6-4-3-5-7-13/h3-10,23H,11H2,1-2H3,(H,22,27)/b21-10-
InChIKeyHDLIZQVHZUVGTQ-FBHDLOMBSA-N
MW414.51 g/mol
LogP3.96
Rot. Bonds5

About benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate

benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate (PubChem CID 163196715) has the molecular formula C20H18N2O4S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
PubChem CID163196715
Molecular FormulaC20H18N2O4S2
Molecular Weight414.51 g/mol
Exact Mass414.07
IUPAC Namebenzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
SMILESCOc1c(/C=N\NC(=S)SCc2ccccc2)c(O)cc2oc(C)cc(=O)c12
InChIInChI=1S/C20H18N2O4S2/c1-12-8-16(24)18-17(26-12)9-15(23)14(19(18)25-2)10-21-22-20(27)28-11-13-6-4-3-5-7-13/h3-10,23H,11H2,1-2H3,(H,22,27)/b21-10-
InChIKeyHDLIZQVHZUVGTQ-FBHDLOMBSA-N
XLogP3.96
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[(E)-(7-hydroxy-5-methoxy-4-oxo-2-phenylchromen-6-yl)methylideneamino]-3-methylthiourea
CID 135912218
6-[(2-bromo-4-methylphenyl)iminomethyl]-7-hydroxy-5-methoxy-2-methylchromen-4-one
CID 135531248
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
1-[(E)-(8-bromo-7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 135894441
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
5,7-dihydroxy-6-[(2-hydroxyphenyl)iminomethyl]-2-methylchromen-4-one
CID 136882002
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
CID 74766088
5,6-dihydroxy-7-methoxy-2-methylchromen-4-one
CID 52918156
5-hydroxy-2-methyl-6,7-bis(prop-2-enoxy)chromen-4-one
CID 53321196
benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
CID 177421605

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate (CID 163196715) is benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate is COc1c(/C=N\NC(=S)SCc2ccccc2)c(O)cc2oc(C)cc(=O)c12.
What is the InChIKey of benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate?
The InChIKey is HDLIZQVHZUVGTQ-FBHDLOMBSA-N. The full InChI is InChI=1S/C20H18N2O4S2/c1-12-8-16(24)18-17(26-12)9-15(23)14(19(18)25-2)10-21-22-20(27)28-11-13-6-4-3-5-7-13/h3-10,23H,11H2,1-2H3,(H,22,27)/b21-10-.
What are the key properties of benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate?
benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate has a molecular weight of 414.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate is sourced from PubChem (CID 163196715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).