(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate

C19H18N2O2S — CID 8774897

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate
SMILESCc1cc2oc(=O)cc(CS/C(N)=N/c3ccccc3)c2cc1C
InChIInChI=1S/C19H18N2O2S/c1-12-8-16-14(10-18(22)23-17(16)9-13(12)2)11-24-19(20)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H2,20,21)
InChIKeyZBSRYSIOKFKEOB-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.29
Rot. Bonds3

About (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate (PubChem CID 8774897) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate
PubChem CID8774897
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate
SMILESCc1cc2oc(=O)cc(CS/C(N)=N/c3ccccc3)c2cc1C
InChIInChI=1S/C19H18N2O2S/c1-12-8-16-14(10-18(22)23-17(16)9-13(12)2)11-24-19(20)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H2,20,21)
InChIKeyZBSRYSIOKFKEOB-UHFFFAOYSA-N
XLogP4.29
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate (CID 8774897) is (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate is Cc1cc2oc(=O)cc(CS/C(N)=N/c3ccccc3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate?
The InChIKey is ZBSRYSIOKFKEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-12-8-16-14(10-18(22)23-17(16)9-13(12)2)11-24-19(20)21-15-6-4-3-5-7-15/h3-10H,11H2,1-2H3,(H2,20,21).
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate has a molecular weight of 338.43 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl N'-phenylcarbamimidothioate is sourced from PubChem (CID 8774897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).