2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate

C12H11ClN2O3S — CID 15052428

IUPAC2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C12H11ClN2O3S/c13-9-7-3-1-2-4-8(7)10(16)18-11(9)17-5-6-19-12(14)15/h1-4H,5-6H2,(H3,14,15)
InChIKeyWQKJKNGCJYGRIB-UHFFFAOYSA-N
MW298.75 g/mol
LogP2.45
Rot. Bonds4

About 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate

2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate (PubChem CID 15052428) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate.

Molecular Properties

Compound Name2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate
PubChem CID15052428
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C12H11ClN2O3S/c13-9-7-3-1-2-4-8(7)10(16)18-11(9)17-5-6-19-12(14)15/h1-4H,5-6H2,(H3,14,15)
InChIKeyWQKJKNGCJYGRIB-UHFFFAOYSA-N
XLogP2.45
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Isocoumarin, 5d
CID 15052438
Isocoumarin, 5e
CID 54592263
Methyl 2-({[amino(imino)methyl]sulfanyl}methyl)benzoate
CID 1474118
Ethyl 2-(carbamimidoylsulfanylmethyl)benzoate
CID 2826299
[Amino-[(2-methoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 137298428
Amino{[2-(methoxycarbonyl)benzyl]sulfanyl}methaniminium bromide
CID 16413098
S-(2-Methoxycarbonylbenzyl)isothiourea.hydrochloride
CID 14275685
2-[2-(4-Chloro-1-oxo-1 h-isochromen-3-yloxy)ethyl]isothiourea hydrobromide
CID 129848411
2-[4-(4-Chloro-1-oxo-1 h-isochromen-3-yloxy)butyl]isothiourea hydrobromide
CID 129848412
2-[3-(4-Chloro-1-oxo-1 h-isochromen-3-yloxy)propyl]isothiourea hydrobromide
CID 129848413
Methyl 2-(carbamimidoylsulfanylmethyl)-4-fluorobenzoate
CID 18323874
[Amino-[(2-ethoxycarbonylphenyl)methylsulfanyl]methylidene]azanium chloride
CID 2826298

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate?
The IUPAC name of 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate (CID 15052428) is 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate.
What is the SMILES notation for 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate?
The canonical SMILES for 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate is [H]/N=C(\N)SCCOc1oc(=O)c2ccccc2c1Cl.
What is the InChIKey of 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate?
The InChIKey is WQKJKNGCJYGRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c13-9-7-3-1-2-4-8(7)10(16)18-11(9)17-5-6-19-12(14)15/h1-4H,5-6H2,(H3,14,15).
What are the key properties of 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate?
2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate has a molecular weight of 298.75 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1-oxoisochromen-3-yl)oxyethyl carbamimidothioate is sourced from PubChem (CID 15052428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).