O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate

C16H17NO3S — CID 15714359

IUPACO-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H17NO3S/c1-17(2)16(21)19-10-7-8-12-11-5-3-4-6-13(11)15(18)20-14(12)9-10/h7-9H,3-6H2,1-2H3
InChIKeyFNUNQZDGUXOIJI-UHFFFAOYSA-N
MW303.38 g/mol
LogP2.90
Rot. Bonds1

About O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate

O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate (PubChem CID 15714359) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
PubChem CID15714359
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC NameO-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate
SMILESCN(C)C(=S)Oc1ccc2c3c(c(=O)oc2c1)CCCC3
InChIInChI=1S/C16H17NO3S/c1-17(2)16(21)19-10-7-8-12-11-5-3-4-6-13(11)15(18)20-14(12)9-10/h7-9H,3-6H2,1-2H3
InChIKeyFNUNQZDGUXOIJI-UHFFFAOYSA-N
XLogP2.90
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 764192
3-[hydroxy-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]phosphinothioyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 122188146
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) cyclopentanecarboxylate
CID 18266819
3-diethoxyphosphinothioyloxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 11307
2-[(6-oxo-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-3-yl)oxy]propanoic acid
CID 23856862
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
O-(2-ethyl-4-oxochromen-7-yl) N,N-dimethylcarbamothioate
CID 15171708
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
(9-oxo-8-oxatricyclo[8.6.0.02,7]hexadeca-1(10),2(7),3,5-tetraen-5-yl) propane-1-sulfonate
CID 73213114
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) (E)-3-phenylprop-2-enoate
CID 815535

Frequently Asked Questions

What is the IUPAC name of O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate?
The IUPAC name of O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate (CID 15714359) is O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate.
What is the SMILES notation for O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate?
The canonical SMILES for O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate is CN(C)C(=S)Oc1ccc2c3c(c(=O)oc2c1)CCCC3.
What is the InChIKey of O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate?
The InChIKey is FNUNQZDGUXOIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-17(2)16(21)19-10-7-8-12-11-5-3-4-6-13(11)15(18)20-14(12)9-10/h7-9H,3-6H2,1-2H3.
What are the key properties of O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate?
O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate has a molecular weight of 303.38 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)] N,N-dimethylcarbamothioate is sourced from PubChem (CID 15714359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).