2-carbamimidoylsulfanylethyl N-methylcarbamate

C5H11N3O2S — CID 39388413

IUPAC2-carbamimidoylsulfanylethyl N-methylcarbamate
SMILES[H]/N=C(\N)SCCOC(=O)NC
InChIInChI=1S/C5H11N3O2S/c1-8-5(9)10-2-3-11-4(6)7/h2-3H2,1H3,(H3,6,7)(H,8,9)
InChIKeyABTPVQFGAFPGRA-UHFFFAOYSA-N
MW177.23 g/mol
LogP-0.03
Rot. Bonds3

About 2-carbamimidoylsulfanylethyl N-methylcarbamate

2-carbamimidoylsulfanylethyl N-methylcarbamate (PubChem CID 39388413) has the molecular formula C5H11N3O2S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-carbamimidoylsulfanylethyl N-methylcarbamate.

Molecular Properties

Compound Name2-carbamimidoylsulfanylethyl N-methylcarbamate
PubChem CID39388413
Molecular FormulaC5H11N3O2S
Molecular Weight177.23 g/mol
Exact Mass177.06
IUPAC Name2-carbamimidoylsulfanylethyl N-methylcarbamate
SMILES[H]/N=C(\N)SCCOC(=O)NC
InChIInChI=1S/C5H11N3O2S/c1-8-5(9)10-2-3-11-4(6)7/h2-3H2,1H3,(H3,6,7)(H,8,9)
InChIKeyABTPVQFGAFPGRA-UHFFFAOYSA-N
XLogP-0.03
TPSA88.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
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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Related Compounds

2-(methylcarbamoylsulfanyl)ethyl N-methylcarbamate
CID 13374593
ethyl N-(ethylsulfanylmethyl)carbamate
CID 89840836
1-methylsulfanylethyl N-methanimidoylcarbamate
CID 145793889
ethyl N-(C-ethylsulfanylcarbonimidoyl)carbamate
CID 149151457
methyl N-(2-carbamimidoylsulfanylethyl)carbamate
CID 413038
ethyl N-(2-carbamimidoylsulfanylethyl)carbamate
CID 413039
propyl N-(2-carbamimidoylsulfanylethyl)carbamate
CID 413040
2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate
CID 437387
ethyl N-(2-carbamimidoylsulfanylethyl)carbamate;hydroiodide
CID 24185882
propyl N-(2-carbamimidoylsulfanylethyl)carbamate;hydroiodide
CID 24185883
(2-amidinothioethoxy)-N-methylcarboxamide, chloride
CID 51063355
2-carbamimidoylsulfanylethyl N,N-dimethylcarbamate;hydrochloride
CID 54611366

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoylsulfanylethyl N-methylcarbamate?
The IUPAC name of 2-carbamimidoylsulfanylethyl N-methylcarbamate (CID 39388413) is 2-carbamimidoylsulfanylethyl N-methylcarbamate.
What is the SMILES notation for 2-carbamimidoylsulfanylethyl N-methylcarbamate?
The canonical SMILES for 2-carbamimidoylsulfanylethyl N-methylcarbamate is [H]/N=C(\N)SCCOC(=O)NC.
What is the InChIKey of 2-carbamimidoylsulfanylethyl N-methylcarbamate?
The InChIKey is ABTPVQFGAFPGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O2S/c1-8-5(9)10-2-3-11-4(6)7/h2-3H2,1H3,(H3,6,7)(H,8,9).
What are the key properties of 2-carbamimidoylsulfanylethyl N-methylcarbamate?
2-carbamimidoylsulfanylethyl N-methylcarbamate has a molecular weight of 177.23 g/mol, XLogP of -0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoylsulfanylethyl N-methylcarbamate is sourced from PubChem (CID 39388413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).