methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate

C17H14N2O2S2 — CID 11473345

IUPACmethyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C17H14N2O2S2/c1-10(18-19-17(22)23-2)13-9-14-12-6-4-3-5-11(12)7-8-15(14)21-16(13)20/h3-9H,1-2H3,(H,19,22)/b18-10+
InChIKeyVSJBLYLWJFRLDW-VCHYOVAHSA-N
MW342.45 g/mol
LogP3.91
Rot. Bonds2

About methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate

methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate (PubChem CID 11473345) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
PubChem CID11473345
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Namemethyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate
SMILESCSC(=S)N/N=C(\C)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C17H14N2O2S2/c1-10(18-19-17(22)23-2)13-9-14-12-6-4-3-5-11(12)7-8-15(14)21-16(13)20/h3-9H,1-2H3,(H,19,22)/b18-10+
InChIKeyVSJBLYLWJFRLDW-VCHYOVAHSA-N
XLogP3.91
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-N-(3-chloroanilino)-C-methylcarbonimidoyl]benzo[f]chromen-3-one
CID 71739722
1-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methylthiourea
CID 9071713
1-[1-(2-oxochromen-3-yl)ethylideneamino]-3-prop-2-enylthiourea
CID 78618345
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
CID 6989424
3-methyl-N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]-1-benzofuran-2-carboxamide
CID 9464399
1-(4-bromophenyl)-3-[(E)-1-(2-oxochromen-3-yl)ethylideneamino]thiourea
CID 171905530
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
4-amino-N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]benzamide
CID 9070813
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate?
The IUPAC name of methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate (CID 11473345) is methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate.
What is the SMILES notation for methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate?
The canonical SMILES for methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate is CSC(=S)N/N=C(\C)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate?
The InChIKey is VSJBLYLWJFRLDW-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-10(18-19-17(22)23-2)13-9-14-12-6-4-3-5-11(12)7-8-15(14)21-16(13)20/h3-9H,1-2H3,(H,19,22)/b18-10+.
What are the key properties of methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate?
methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate has a molecular weight of 342.45 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-1-(3-oxobenzo[f]chromen-2-yl)ethylideneamino]carbamodithioate is sourced from PubChem (CID 11473345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).