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

C16H27N5S2 — CID 170225972

IUPAC2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCN(C)C)S/C(N)=N/[H])cc1
InChIInChI=1S/C16H27N5S2/c1-21(2)9-7-14(23-16(19)20)11-13-5-3-12(4-6-13)8-10-22-15(17)18/h3-6,14H,7-11H2,1-2H3,(H3,17,18)(H3,19,20)/t14-/m1/s1
InChIKeyPGAZPQXRJSJMBF-CQSZACIVSA-N
MW353.56 g/mol
LogP2.35
Rot. Bonds9

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

2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate (PubChem CID 170225972) has the molecular formula C16H27N5S2 and a molecular weight of 353.56 g/mol. Its IUPAC name is 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
PubChem CID170225972
Molecular FormulaC16H27N5S2
Molecular Weight353.56 g/mol
Exact Mass353.17
IUPAC Name2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCN(C)C)S/C(N)=N/[H])cc1
InChIInChI=1S/C16H27N5S2/c1-21(2)9-7-14(23-16(19)20)11-13-5-3-12(4-6-13)8-10-22-15(17)18/h3-6,14H,7-11H2,1-2H3,(H3,17,18)(H3,19,20)/t14-/m1/s1
InChIKeyPGAZPQXRJSJMBF-CQSZACIVSA-N
XLogP2.35
TPSA102.98 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.56
LogP ≤ 52.35
H-Bond Donors ≤ 54
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-[(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
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-[4-(2-sulfanylethyl)phenyl]ethyl carbamimidothioate
CID 89180447
2-(4-chlorophenyl)ethyl carbamimidothioate
CID 18314043
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-[4-(2-pyrimidin-2-ylsulfanylethyl)phenyl]ethyl carbamimidothioate
CID 169053067
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
4-(dimethylamino)butyl carbamimidothioate;dihydrobromide
CID 24836319
[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
CID 170225493
1-(dibenzylamino)ethyl carbamimidothioate
CID 21119148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate (CID 170225972) is 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(C[C@@H](CCN(C)C)S/C(N)=N/[H])cc1.
What is the InChIKey of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate?
The InChIKey is PGAZPQXRJSJMBF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N5S2/c1-21(2)9-7-14(23-16(19)20)11-13-5-3-12(4-6-13)8-10-22-15(17)18/h3-6,14H,7-11H2,1-2H3,(H3,17,18)(H3,19,20)/t14-/m1/s1.
What are the key properties of 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate?
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate has a molecular weight of 353.56 g/mol, XLogP of 2.35, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 170225972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).