2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride

C6H14ClN3O2S — CID 54611366

IUPAC2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCOC(=O)N(C)C
InChIInChI=1S/C6H13N3O2S.ClH/c1-9(2)6(10)11-3-4-12-5(7)8;/h3-4H2,1-2H3,(H3,7,8);1H
InChIKeyRNEGTXQHIZXAHF-UHFFFAOYSA-N
MW227.72 g/mol
LogP0.73
Rot. Bonds3

About 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride

2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride (PubChem CID 54611366) has the molecular formula C6H14ClN3O2S and a molecular weight of 227.72 g/mol. Its IUPAC name is 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride.

Molecular Properties

Compound Name2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride
PubChem CID54611366
Molecular FormulaC6H14ClN3O2S
Molecular Weight227.72 g/mol
Exact Mass227.05
IUPAC Name2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride
SMILESCl.[H]/N=C(\N)SCCOC(=O)N(C)C
InChIInChI=1S/C6H13N3O2S.ClH/c1-9(2)6(10)11-3-4-12-5(7)8;/h3-4H2,1-2H3,(H3,7,8);1H
InChIKeyRNEGTXQHIZXAHF-UHFFFAOYSA-N
XLogP0.73
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride?
The IUPAC name of 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride (CID 54611366) is 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride.
What is the SMILES notation for 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride?
The canonical SMILES for 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride is Cl.[H]/N=C(\N)SCCOC(=O)N(C)C.
What is the InChIKey of 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride?
The InChIKey is RNEGTXQHIZXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3O2S.ClH/c1-9(2)6(10)11-3-4-12-5(7)8;/h3-4H2,1-2H3,(H3,7,8);1H.
What are the key properties of 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride?
2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride has a molecular weight of 227.72 g/mol, XLogP of 0.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride is sourced from PubChem (CID 54611366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).