2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride

C11H12ClN3O2S — CID 17384458

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11N3O2S.ClH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyWOQSEWGBFRDCSI-UHFFFAOYSA-N
MW285.76 g/mol
LogP1.33
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride

2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride (PubChem CID 17384458) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride
PubChem CID17384458
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C11H11N3O2S.ClH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H
InChIKeyWOQSEWGBFRDCSI-UHFFFAOYSA-N
XLogP1.33
TPSA87.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Butylphthalimide
CID 73812
N-Ethylphthalimide
CID 21120
N-(2-Methylallyl)-phthalimide
CID 231838
2-(Sulfanylmethyl)isoindole-1,3-dione
CID 10987117
N-Propylphthalimide
CID 79215
2-Phthalimidoethanethiol
CID 96248
Phthalimide, N-(3-methyl-2-butenyl)-
CID 96648
2-[(Methylsulfanyl)methyl]-1H-isoindole-1,3(2H)-dione
CID 13458996
2-Phthalimidoethanesulfonamide
CID 96092
N-Allylphthalimide
CID 224401
2-Phthalimidoethanesulfonyl chloride
CID 308739
3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanethioamide
CID 969678

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride (CID 17384458) is 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride?
The InChIKey is WOQSEWGBFRDCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S.ClH/c12-11(13)17-6-5-14-9(15)7-3-1-2-4-8(7)10(14)16;/h1-4H,5-6H2,(H3,12,13);1H.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride?
2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride has a molecular weight of 285.76 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 17384458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).