[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate

C15H23N3O2S3 — CID 170225493

IUPAC[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
SMILES[H]/N=C(\C)SC[C@H](CS(C)(=O)=O)c1ccc(CCS/C(N)=N/[H])cc1
InChIInChI=1S/C15H23N3O2S3/c1-11(16)22-9-14(10-23(2,19)20)13-5-3-12(4-6-13)7-8-21-15(17)18/h3-6,14,16H,7-10H2,1-2H3,(H3,17,18)/b16-11+/t14-/m1/s1
InChIKeyKGQFWDOUOXBKPA-DSQDWWTGSA-N
MW373.57 g/mol
LogP2.71
Rot. Bonds8

About [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate

[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate (PubChem CID 170225493) has the molecular formula C15H23N3O2S3 and a molecular weight of 373.57 g/mol. Its IUPAC name is [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate.

Molecular Properties

Compound Name[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
PubChem CID170225493
Molecular FormulaC15H23N3O2S3
Molecular Weight373.57 g/mol
Exact Mass373.10
IUPAC Name[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
SMILES[H]/N=C(\C)SC[C@H](CS(C)(=O)=O)c1ccc(CCS/C(N)=N/[H])cc1
InChIInChI=1S/C15H23N3O2S3/c1-11(16)22-9-14(10-23(2,19)20)13-5-3-12(4-6-13)7-8-21-15(17)18/h3-6,14,16H,7-10H2,1-2H3,(H3,17,18)/b16-11+/t14-/m1/s1
InChIKeyKGQFWDOUOXBKPA-DSQDWWTGSA-N
XLogP2.71
TPSA107.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.57
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
2-methylsulfonylethyl carbamimidothioate
CID 3799956
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-thiophen-3-ylethyl carbamimidothioate
CID 65211727
2-(1-phenylethylsulfonyl)ethyl carbamimidothioate
CID 3105260
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate?
The IUPAC name of [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate (CID 170225493) is [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate.
What is the SMILES notation for [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate?
The canonical SMILES for [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate is [H]/N=C(\C)SC[C@H](CS(C)(=O)=O)c1ccc(CCS/C(N)=N/[H])cc1.
What is the InChIKey of [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate?
The InChIKey is KGQFWDOUOXBKPA-DSQDWWTGSA-N. The full InChI is InChI=1S/C15H23N3O2S3/c1-11(16)22-9-14(10-23(2,19)20)13-5-3-12(4-6-13)7-8-21-15(17)18/h3-6,14,16H,7-10H2,1-2H3,(H3,17,18)/b16-11+/t14-/m1/s1.
What are the key properties of [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate?
[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate has a molecular weight of 373.57 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate is sourced from PubChem (CID 170225493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).