methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate

C15H16N2O4S2 — CID 118725378

IUPACmethyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(CSC(=S)N(C)C)cc(=O)oc2c1
InChIInChI=1S/C15H16N2O4S2/c1-17(2)15(22)23-8-9-6-13(18)21-12-7-10(4-5-11(9)12)16-14(19)20-3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyLOFQBPIYDYGYES-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.05
Rot. Bonds3

About methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate

methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate (PubChem CID 118725378) has the molecular formula C15H16N2O4S2 and a molecular weight of 352.44 g/mol. Its IUPAC name is methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate
PubChem CID118725378
Molecular FormulaC15H16N2O4S2
Molecular Weight352.44 g/mol
Exact Mass352.06
IUPAC Namemethyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(CSC(=S)N(C)C)cc(=O)oc2c1
InChIInChI=1S/C15H16N2O4S2/c1-17(2)15(22)23-8-9-6-13(18)21-12-7-10(4-5-11(9)12)16-14(19)20-3/h4-7H,8H2,1-3H3,(H,16,19)
InChIKeyLOFQBPIYDYGYES-UHFFFAOYSA-N
XLogP3.05
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 4-ethylbenzoate
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ethyl N-(2-oxo-4-phenylchromen-7-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate?
The IUPAC name of methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate (CID 118725378) is methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate.
What is the SMILES notation for methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate?
The canonical SMILES for methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate is COC(=O)Nc1ccc2c(CSC(=S)N(C)C)cc(=O)oc2c1.
What is the InChIKey of methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate?
The InChIKey is LOFQBPIYDYGYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4S2/c1-17(2)15(22)23-8-9-6-13(18)21-12-7-10(4-5-11(9)12)16-14(19)20-3/h4-7H,8H2,1-3H3,(H,16,19).
What are the key properties of methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate?
methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate has a molecular weight of 352.44 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(dimethylcarbamothioylsulfanylmethyl)-2-oxochromen-7-yl]carbamate is sourced from PubChem (CID 118725378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).