methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate

C11H10ClN3O2S — CID 169360996

IUPACmethyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc2c(cc1Cl)OCCO2)NC#N
InChIInChI=1S/C11H10ClN3O2S/c1-18-11(14-6-13)15-8-5-10-9(4-7(8)12)16-2-3-17-10/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyCLXPCINHUCOUAX-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.53
Rot. Bonds1

About methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate

methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate (PubChem CID 169360996) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
PubChem CID169360996
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Namemethyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
SMILESCS/C(=N\c1cc2c(cc1Cl)OCCO2)NC#N
InChIInChI=1S/C11H10ClN3O2S/c1-18-11(14-6-13)15-8-5-10-9(4-7(8)12)16-2-3-17-10/h4-5H,2-3H2,1H3,(H,14,15)
InChIKeyCLXPCINHUCOUAX-UHFFFAOYSA-N
XLogP2.53
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate with MolForge

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Related Compounds

methyl 6-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 169362653
methyl N'-[2-chloro-4-(trifluoromethoxy)phenyl]-N-cyanocarbamimidothioate
CID 169360499
methyl N'-[4-(4-chlorophenyl)-2-cyanophenyl]-N-cyanocarbamimidothioate
CID 169364495
methyl N'-[2-chloro-5-(4-methylbenzoyl)phenyl]-N-cyanocarbamimidothioate
CID 169364626
methyl N-cyano-N'-[4,5-dichloro-2-(2-methylpropylamino)phenyl]carbamimidothioate
CID 169361257
methyl N-cyano-N'-(5,7-dichloro-2,1,3-benzoxadiazol-4-yl)carbamimidothioate
CID 169362479
(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
CID 5108979
methyl N-cyano-N'-(3,4,5-trimethylphenyl)carbamimidothioate
CID 129132031
methyl N-cyano-N'-(4,6-dichloro-2-cyano-3-fluorophenyl)carbamimidothioate
CID 169360695
methyl N'-(4-bromo-3-chloro-2-fluorophenyl)-N-cyanocarbamimidothioate
CID 169360222
methyl N'-[2-[(3-chlorophenyl)methylsulfanyl]phenyl]-N-cyanocarbamimidothioate
CID 169363665
methyl N'-[5-chloro-2-(2-methylpropanoylamino)phenyl]-N-cyanocarbamimidothioate
CID 169362089

Frequently Asked Questions

What is the IUPAC name of methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate?
The IUPAC name of methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate (CID 169360996) is methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate.
What is the SMILES notation for methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate?
The canonical SMILES for methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate is CS/C(=N\c1cc2c(cc1Cl)OCCO2)NC#N.
What is the InChIKey of methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate?
The InChIKey is CLXPCINHUCOUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-18-11(14-6-13)15-8-5-10-9(4-7(8)12)16-2-3-17-10/h4-5H,2-3H2,1H3,(H,14,15).
What are the key properties of methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate?
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate has a molecular weight of 283.74 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate is sourced from PubChem (CID 169360996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).