(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid

C13H18N4O2S2 — CID 170225899

IUPAC(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
SMILES[H]/N=C(\N)SCCc1ccc(C[C@H](S/C(N)=N/[H])C(=O)O)cc1
InChIInChI=1S/C13H18N4O2S2/c14-12(15)20-6-5-8-1-3-9(4-2-8)7-10(11(18)19)21-13(16)17/h1-4,10H,5-7H2,(H3,14,15)(H3,16,17)(H,18,19)/t10-/m0/s1
InChIKeySTERGLLSIFAZDH-JTQLQIEISA-N
MW326.45 g/mol
LogP1.48
Rot. Bonds7

About (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid

(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid (PubChem CID 170225899) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
PubChem CID170225899
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC Name(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
SMILES[H]/N=C(\N)SCCc1ccc(C[C@H](S/C(N)=N/[H])C(=O)O)cc1
InChIInChI=1S/C13H18N4O2S2/c14-12(15)20-6-5-8-1-3-9(4-2-8)7-10(11(18)19)21-13(16)17/h1-4,10H,5-7H2,(H3,14,15)(H3,16,17)(H,18,19)/t10-/m0/s1
InChIKeySTERGLLSIFAZDH-JTQLQIEISA-N
XLogP1.48
TPSA137.04 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
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-carbamimidoylsulfanylethyl carbamimidothioate;2,2,2-trifluoroacetic acid
CID 54607664
[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl] carbamimidothioate
CID 40712388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid (CID 170225899) is (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid is [H]/N=C(\N)SCCc1ccc(C[C@H](S/C(N)=N/[H])C(=O)O)cc1.
What is the InChIKey of (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid?
The InChIKey is STERGLLSIFAZDH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N4O2S2/c14-12(15)20-6-5-8-1-3-9(4-2-8)7-10(11(18)19)21-13(16)17/h1-4,10H,5-7H2,(H3,14,15)(H3,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid?
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid has a molecular weight of 326.45 g/mol, XLogP of 1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid is sourced from PubChem (CID 170225899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).