(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate

C19H22N2O3S — CID 56827678

IUPAC(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate
SMILESN/C(=N\CC1CCCO1)SCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H22N2O3S/c20-19(21-10-15-5-2-6-23-15)25-11-14-9-18(22)24-17-8-13-4-1-3-12(13)7-16(14)17/h7-9,15H,1-6,10-11H2,(H2,20,21)
InChIKeyXOPGRDRFQZLHKA-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.01
Rot. Bonds4

About (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate (PubChem CID 56827678) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate.

Molecular Properties

Compound Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate
PubChem CID56827678
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Name(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate
SMILESN/C(=N\CC1CCCO1)SCc1cc(=O)oc2cc3c(cc12)CCC3
InChIInChI=1S/C19H22N2O3S/c20-19(21-10-15-5-2-6-23-15)25-11-14-9-18(22)24-17-8-13-4-1-3-12(13)7-16(14)17/h7-9,15H,1-6,10-11H2,(H2,20,21)
InChIKeyXOPGRDRFQZLHKA-UHFFFAOYSA-N
XLogP3.01
TPSA77.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.01
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': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl N'-ethylcarbamimidothioate
CID 8774951
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 4-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42902801
4-[(5-cyclohexyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854258
4-(2-methylpropylsulfanylmethyl)-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 55315505
(4-methylsulfanylphenyl)methyl N'-[[(2R)-oxolan-2-yl]methyl]carbamimidothioate
CID 8775607
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl N'-methylcarbamimidothioate
CID 8776334
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111114080
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 111543735
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl 1-methylsulfonylpyrrolidine-2-carboxylate
CID 55359198
4-[[4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 31854489
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478

Frequently Asked Questions

What is the IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate?
The IUPAC name of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate (CID 56827678) is (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate.
What is the SMILES notation for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate?
The canonical SMILES for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate is N/C(=N\CC1CCCO1)SCc1cc(=O)oc2cc3c(cc12)CCC3.
What is the InChIKey of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate?
The InChIKey is XOPGRDRFQZLHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c20-19(21-10-15-5-2-6-23-15)25-11-14-9-18(22)24-17-8-13-4-1-3-12(13)7-16(14)17/h7-9,15H,1-6,10-11H2,(H2,20,21).
What are the key properties of (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate?
(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate has a molecular weight of 358.46 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl N'-(oxolan-2-ylmethyl)carbamimidothioate is sourced from PubChem (CID 56827678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).