2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate

C14H22N4S2 — CID 169053113

IUPAC2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCS/C(=N/[H])N(C)C)cc1
InChIInChI=1S/C14H22N4S2/c1-18(2)14(17)20-10-8-12-5-3-11(4-6-12)7-9-19-13(15)16/h3-6,17H,7-10H2,1-2H3,(H3,15,16)/b17-14+
InChIKeyQUMAHNIYZBEXGZ-SAPNQHFASA-N
MW310.49 g/mol
LogP2.63
Rot. Bonds6

About 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate

2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate (PubChem CID 169053113) has the molecular formula C14H22N4S2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Name2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
PubChem CID169053113
Molecular FormulaC14H22N4S2
Molecular Weight310.49 g/mol
Exact Mass310.13
IUPAC Name2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(CCS/C(=N/[H])N(C)C)cc1
InChIInChI=1S/C14H22N4S2/c1-18(2)14(17)20-10-8-12-5-3-11(4-6-12)7-9-19-13(15)16/h3-6,17H,7-10H2,1-2H3,(H3,15,16)/b17-14+
InChIKeyQUMAHNIYZBEXGZ-SAPNQHFASA-N
XLogP2.63
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
CID 170225493
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
CID 36521631
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
CID 170226142
carbamimidoyl N,N-dimethylcarbamimidothioate
CID 55291171

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate?
The IUPAC name of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate (CID 169053113) is 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate.
What is the SMILES notation for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate?
The canonical SMILES for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate is [H]/N=C(\N)SCCc1ccc(CCS/C(=N/[H])N(C)C)cc1.
What is the InChIKey of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate?
The InChIKey is QUMAHNIYZBEXGZ-SAPNQHFASA-N. The full InChI is InChI=1S/C14H22N4S2/c1-18(2)14(17)20-10-8-12-5-3-11(4-6-12)7-9-19-13(15)16/h3-6,17H,7-10H2,1-2H3,(H3,15,16)/b17-14+.
What are the key properties of 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate?
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate has a molecular weight of 310.49 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 169053113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).