2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate

C15H24N4O2S3 — CID 170226116

IUPAC2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCS(C)(=O)=O)S/C(N)=N/[H])cc1
InChIInChI=1S/C15H24N4O2S3/c1-24(20,21)9-7-13(23-15(18)19)10-12-4-2-11(3-5-12)6-8-22-14(16)17/h2-5,13H,6-10H2,1H3,(H3,16,17)(H3,18,19)/t13-/m1/s1
InChIKeyFWJUJRSIIUIZKN-CYBMUJFWSA-N
MW388.58 g/mol
LogP1.83
Rot. Bonds9

About 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate

2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate (PubChem CID 170226116) has the molecular formula C15H24N4O2S3 and a molecular weight of 388.58 g/mol. Its IUPAC name is 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
PubChem CID170226116
Molecular FormulaC15H24N4O2S3
Molecular Weight388.58 g/mol
Exact Mass388.11
IUPAC Name2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCS(C)(=O)=O)S/C(N)=N/[H])cc1
InChIInChI=1S/C15H24N4O2S3/c1-24(20,21)9-7-13(23-15(18)19)10-12-4-2-11(3-5-12)6-8-22-14(16)17/h2-5,13H,6-10H2,1H3,(H3,16,17)(H3,18,19)/t13-/m1/s1
InChIKeyFWJUJRSIIUIZKN-CYBMUJFWSA-N
XLogP1.83
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 51.83
H-Bond Donors ≤ 54
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-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
CID 170226107
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
CID 170225493
2-methylsulfonylethyl carbamimidothioate
CID 3799956
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-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate (CID 170226116) is 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(C[C@@H](CCS(C)(=O)=O)S/C(N)=N/[H])cc1.
What is the InChIKey of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate?
The InChIKey is FWJUJRSIIUIZKN-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H24N4O2S3/c1-24(20,21)9-7-13(23-15(18)19)10-12-4-2-11(3-5-12)6-8-22-14(16)17/h2-5,13H,6-10H2,1H3,(H3,16,17)(H3,18,19)/t13-/m1/s1.
What are the key properties of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate?
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate has a molecular weight of 388.58 g/mol, XLogP of 1.83, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).