4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate

C14H15ClN2O3S — CID 54592263

IUPAC4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2O3S/c15-11-9-5-1-2-6-10(9)12(18)20-13(11)19-7-3-4-8-21-14(16)17/h1-2,5-6H,3-4,7-8H2,(H3,16,17)
InChIKeyLJZCQNMVXSWPML-UHFFFAOYSA-N
MW326.80 g/mol
LogP3.23
Rot. Bonds6

About 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate

4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate (PubChem CID 54592263) has the molecular formula C14H15ClN2O3S and a molecular weight of 326.80 g/mol. Its IUPAC name is 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate.

Molecular Properties

Compound Name4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate
PubChem CID54592263
Molecular FormulaC14H15ClN2O3S
Molecular Weight326.80 g/mol
Exact Mass326.05
IUPAC Name4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2O3S/c15-11-9-5-1-2-6-10(9)12(18)20-13(11)19-7-3-4-8-21-14(16)17/h1-2,5-6H,3-4,7-8H2,(H3,16,17)
InChIKeyLJZCQNMVXSWPML-UHFFFAOYSA-N
XLogP3.23
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 53.23
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, 5c
CID 15052428
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 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate?
The IUPAC name of 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate (CID 54592263) is 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate.
What is the SMILES notation for 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate?
The canonical SMILES for 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate is [H]/N=C(\N)SCCCCOc1oc(=O)c2ccccc2c1Cl.
What is the InChIKey of 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate?
The InChIKey is LJZCQNMVXSWPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3S/c15-11-9-5-1-2-6-10(9)12(18)20-13(11)19-7-3-4-8-21-14(16)17/h1-2,5-6H,3-4,7-8H2,(H3,16,17).
What are the key properties of 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate?
4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate has a molecular weight of 326.80 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-oxoisochromen-3-yl)oxybutyl carbamimidothioate is sourced from PubChem (CID 54592263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).