(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate

C11H10ClN3O2S — CID 5108979

IUPAC(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H10ClN3O2S/c1-14-11(15-5-13)18-4-7-2-9-10(3-8(7)12)17-6-16-9/h2-3H,4,6H2,1H3,(H,14,15)
InChIKeyVCCXUOXFIPKGHT-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.36
Rot. Bonds2

About (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate

(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate (PubChem CID 5108979) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate.

Molecular Properties

Compound Name(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
PubChem CID5108979
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate
SMILESC/N=C(\NC#N)SCc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H10ClN3O2S/c1-14-11(15-5-13)18-4-7-2-9-10(3-8(7)12)17-6-16-9/h2-3H,4,6H2,1H3,(H,14,15)
InChIKeyVCCXUOXFIPKGHT-UHFFFAOYSA-N
XLogP2.36
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.36
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'}

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Related Compounds

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] N-cyano-N'-methylcarbamimidothioate
CID 3610212
(6-chloro-1,3-benzodioxol-5-yl)methyl (Z)-2-acetyl-3-hydroxy-N-methylbut-2-enimidothioate
CID 135719190
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
methyl N'-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyanocarbamimidothioate
CID 169360996
5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
5-(bromomethyl)-6-chloro-1,3-benzodioxole
CID 19105299
methyl N'-(6-acetyl-1,3-benzodioxol-5-yl)-N-cyanocarbamimidothioate
CID 169364510
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methoxyimino]propanoic acid
CID 54600925
1H-benzimidazol-2-ylmethyl N-cyano-N'-methylcarbamimidothioate
CID 134099355
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
2-(6-chloro-5-hydroxy-1,3-benzodioxol-4-yl)acetonitrile
CID 84781934

Frequently Asked Questions

What is the IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate?
The IUPAC name of (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate (CID 5108979) is (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate.
What is the SMILES notation for (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate?
The canonical SMILES for (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate is C/N=C(\NC#N)SCc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate?
The InChIKey is VCCXUOXFIPKGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c1-14-11(15-5-13)18-4-7-2-9-10(3-8(7)12)17-6-16-9/h2-3H,4,6H2,1H3,(H,14,15).
What are the key properties of (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate?
(6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate has a molecular weight of 283.74 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,3-benzodioxol-5-yl)methyl N-cyano-N'-methylcarbamimidothioate is sourced from PubChem (CID 5108979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).