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

C13H13ClN2O3S — CID 15052438

IUPAC3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C13H13ClN2O3S/c14-10-8-4-1-2-5-9(8)11(17)19-12(10)18-6-3-7-20-13(15)16/h1-2,4-5H,3,6-7H2,(H3,15,16)
InChIKeyVXPOUGHFNCJLNP-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.84
Rot. Bonds5

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

3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate (PubChem CID 15052438) has the molecular formula C13H13ClN2O3S and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate.

Molecular Properties

Compound Name3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
PubChem CID15052438
Molecular FormulaC13H13ClN2O3S
Molecular Weight312.78 g/mol
Exact Mass312.03
IUPAC Name3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate
SMILES[H]/N=C(\N)SCCCOc1oc(=O)c2ccccc2c1Cl
InChIInChI=1S/C13H13ClN2O3S/c14-10-8-4-1-2-5-9(8)11(17)19-12(10)18-6-3-7-20-13(15)16/h1-2,4-5H,3,6-7H2,(H3,15,16)
InChIKeyVXPOUGHFNCJLNP-UHFFFAOYSA-N
XLogP2.84
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.84
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'}

Analyze 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isocoumarin, 5c
CID 15052428
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 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The IUPAC name of 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate (CID 15052438) is 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate.
What is the SMILES notation for 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The canonical SMILES for 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate is [H]/N=C(\N)SCCCOc1oc(=O)c2ccccc2c1Cl.
What is the InChIKey of 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
The InChIKey is VXPOUGHFNCJLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O3S/c14-10-8-4-1-2-5-9(8)11(17)19-12(10)18-6-3-7-20-13(15)16/h1-2,4-5H,3,6-7H2,(H3,15,16).
What are the key properties of 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate?
3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate has a molecular weight of 312.78 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1-oxoisochromen-3-yl)oxypropyl carbamimidothioate is sourced from PubChem (CID 15052438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).