methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate

C14H13N3O3S — CID 169360671

IUPACmethyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate
SMILESCOCc1cc(=O)oc2cc(/N=C(/NC#N)SC)ccc12
InChIInChI=1S/C14H13N3O3S/c1-19-7-9-5-13(18)20-12-6-10(3-4-11(9)12)17-14(21-2)16-8-15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVNXRSDPKDYAEMY-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.36
Rot. Bonds3

About methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate

methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate (PubChem CID 169360671) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate.

Molecular Properties

Compound Namemethyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate
PubChem CID169360671
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Namemethyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate
SMILESCOCc1cc(=O)oc2cc(/N=C(/NC#N)SC)ccc12
InChIInChI=1S/C14H13N3O3S/c1-19-7-9-5-13(18)20-12-6-10(3-4-11(9)12)17-14(21-2)16-8-15/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyVNXRSDPKDYAEMY-UHFFFAOYSA-N
XLogP2.36
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
7-tert-butyl-4-(methoxymethyl)chromen-2-one
CID 58452098
methyl N-cyano-N'-(3-hydroxyphenyl)carbamimidothioate
CID 12622372
methyl N-cyano-N'-[4-(2,2-dimethylpropanoylamino)-3-methoxyphenyl]carbamimidothioate
CID 169362849
methyl N-cyano-N'-[2-(4-methylphenyl)-1,3-benzoxazol-6-yl]carbamimidothioate
CID 169361155
4-iodo-N-[4-(methoxymethyl)-2-oxochromen-7-yl]benzenesulfonamide
CID 3863593
methyl N-cyano-N'-(2-phenyl-1,3-benzoxazol-6-yl)carbamimidothioate
CID 169362573
methyl N'-(4-acetamido-3-methylphenyl)-N-cyanocarbamimidothioate
CID 169360844
methyl N-cyano-N'-(2-methoxyquinolin-6-yl)carbamimidothioate
CID 169363016
methyl 3-amino-4-cyano-1-[4-(methoxymethyl)-2-oxochromen-7-yl]pyrrole-2-carboxylate
CID 168546188
methyl N-cyano-N'-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)carbamimidothioate
CID 169362227
methyl N-cyano-N'-[4-methoxy-3-(pentanoylamino)phenyl]carbamimidothioate
CID 169361073

Frequently Asked Questions

What is the IUPAC name of methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate?
The IUPAC name of methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate (CID 169360671) is methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate.
What is the SMILES notation for methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate?
The canonical SMILES for methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate is COCc1cc(=O)oc2cc(/N=C(/NC#N)SC)ccc12.
What is the InChIKey of methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate?
The InChIKey is VNXRSDPKDYAEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-19-7-9-5-13(18)20-12-6-10(3-4-11(9)12)17-14(21-2)16-8-15/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate?
methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate has a molecular weight of 303.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-cyano-N'-[4-(methoxymethyl)-2-oxochromen-7-yl]carbamimidothioate is sourced from PubChem (CID 169360671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).