2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate

C11H16N2S2 — CID 89180447

IUPAC2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCS)cc1
InChIInChI=1S/C11H16N2S2/c12-11(13)15-8-6-10-3-1-9(2-4-10)5-7-14/h1-4,14H,5-8H2,(H3,12,13)
InChIKeyMXSZIUYMUNMTTI-UHFFFAOYSA-N
MW240.40 g/mol
LogP2.33
Rot. Bonds5

About 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate

2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate (PubChem CID 89180447) has the molecular formula C11H16N2S2 and a molecular weight of 240.40 g/mol. Its IUPAC name is 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
PubChem CID89180447
Molecular FormulaC11H16N2S2
Molecular Weight240.40 g/mol
Exact Mass240.08
IUPAC Name2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCS)cc1
InChIInChI=1S/C11H16N2S2/c12-11(13)15-8-6-10-3-1-9(2-4-10)5-7-14/h1-4,14H,5-8H2,(H3,12,13)
InChIKeyMXSZIUYMUNMTTI-UHFFFAOYSA-N
XLogP2.33
TPSA49.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.40
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
CID 170226142
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
2-carbamimidoylsulfanylethyl carbamimidothioate dibromide
CID 21236844
4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
CID 157224003
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate (CID 89180447) is 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(CCS)cc1.
What is the InChIKey of 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate?
The InChIKey is MXSZIUYMUNMTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S2/c12-11(13)15-8-6-10-3-1-9(2-4-10)5-7-14/h1-4,14H,5-8H2,(H3,12,13).
What are the key properties of 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate?
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate has a molecular weight of 240.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 89180447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).