chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate

C6H13ClN2S — CID 138706839

IUPACchloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate
SMILESCCN(C)/N=C(/C)SCCl
InChIInChI=1S/C6H13ClN2S/c1-4-9(3)8-6(2)10-5-7/h4-5H2,1-3H3/b8-6-
InChIKeyJIGQLKWPRLGXCU-VURMDHGXSA-N
MW180.70 g/mol
LogP2.20
Rot. Bonds3

About chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate

chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate (PubChem CID 138706839) has the molecular formula C6H13ClN2S and a molecular weight of 180.70 g/mol. Its IUPAC name is chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate.

Molecular Properties

Compound Namechloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate
PubChem CID138706839
Molecular FormulaC6H13ClN2S
Molecular Weight180.70 g/mol
Exact Mass180.05
IUPAC Namechloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate
SMILESCCN(C)/N=C(/C)SCCl
InChIInChI=1S/C6H13ClN2S/c1-4-9(3)8-6(2)10-5-7/h4-5H2,1-3H3/b8-6-
InChIKeyJIGQLKWPRLGXCU-VURMDHGXSA-N
XLogP2.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.70
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate?
The IUPAC name of chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate (CID 138706839) is chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate.
What is the SMILES notation for chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate?
The canonical SMILES for chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate is CCN(C)/N=C(/C)SCCl.
What is the InChIKey of chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate?
The InChIKey is JIGQLKWPRLGXCU-VURMDHGXSA-N. The full InChI is InChI=1S/C6H13ClN2S/c1-4-9(3)8-6(2)10-5-7/h4-5H2,1-3H3/b8-6-.
What are the key properties of chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate?
chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate has a molecular weight of 180.70 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl (1Z)-N-[ethyl(methyl)amino]ethanimidothioate is sourced from PubChem (CID 138706839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).