[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate

C17H12N2O3S — CID 7379013

IUPAC[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H12N2O3S/c18-10-23-13-7-5-12(6-8-13)19-16(20)15-9-11-3-1-2-4-14(11)17(21)22-15/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1
InChIKeyZDORZFHAWPZBFS-HNNXBMFYSA-N
MW324.36 g/mol
LogP2.98
Rot. Bonds3

About [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate

[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate (PubChem CID 7379013) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate.

Molecular Properties

Compound Name[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
PubChem CID7379013
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
SMILESN#CSc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C17H12N2O3S/c18-10-23-13-7-5-12(6-8-13)19-16(20)15-9-11-3-1-2-4-14(11)17(21)22-15/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1
InChIKeyZDORZFHAWPZBFS-HNNXBMFYSA-N
XLogP2.98
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
N-(3-ethynylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51330100
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400
N-(3-cyanothiophen-2-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51072876

Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate?
The IUPAC name of [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate (CID 7379013) is [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate.
What is the SMILES notation for [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate?
The canonical SMILES for [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate is N#CSc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate?
The InChIKey is ZDORZFHAWPZBFS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H12N2O3S/c18-10-23-13-7-5-12(6-8-13)19-16(20)15-9-11-3-1-2-4-14(11)17(21)22-15/h1-8,15H,9H2,(H,19,20)/t15-/m0/s1.
What are the key properties of [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate?
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate has a molecular weight of 324.36 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate is sourced from PubChem (CID 7379013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).