2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate

C16H22N6OS2 — CID 170226107

IUPAC2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCc2nnco2)S/C(N)=N/[H])cc1
InChIInChI=1S/C16H22N6OS2/c17-15(18)24-8-7-11-1-3-12(4-2-11)9-13(25-16(19)20)5-6-14-22-21-10-23-14/h1-4,10,13H,5-9H2,(H3,17,18)(H3,19,20)/t13-/m1/s1
InChIKeyIKRSLUVQWUYALF-CYBMUJFWSA-N
MW378.53 g/mol
LogP2.41
Rot. Bonds9

About 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate

2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate (PubChem CID 170226107) has the molecular formula C16H22N6OS2 and a molecular weight of 378.53 g/mol. Its IUPAC name is 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate.

Molecular Properties

Compound Name2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
PubChem CID170226107
Molecular FormulaC16H22N6OS2
Molecular Weight378.53 g/mol
Exact Mass378.13
IUPAC Name2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate
SMILES[H]/N=C(\N)SCCc1ccc(C[C@@H](CCc2nnco2)S/C(N)=N/[H])cc1
InChIInChI=1S/C16H22N6OS2/c17-15(18)24-8-7-11-1-3-12(4-2-11)9-13(25-16(19)20)5-6-14-22-21-10-23-14/h1-4,10,13H,5-9H2,(H3,17,18)(H3,19,20)/t13-/m1/s1
InChIKeyIKRSLUVQWUYALF-CYBMUJFWSA-N
XLogP2.41
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[(2S)-2-carbamimidoylsulfanyl-4-(dimethylamino)butyl]phenyl]ethyl carbamimidothioate
CID 170225972
2-[4-[(2S)-2-carbamimidoylsulfanyl-4-methylsulfonylbutyl]phenyl]ethyl carbamimidothioate
CID 170226116
(2S)-2-carbamimidoylsulfanyl-3-[4-(2-carbamimidoylsulfanylethyl)phenyl]propanoic acid
CID 170225899
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
2-[4-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]phenyl]ethyl carbamimidothioate
CID 169053158
2-[4-(2-carbamimidoylsulfanylethyl)phenyl]ethyl N,N-dimethylcarbamimidothioate
CID 169053113
2-thiophen-3-ylethyl carbamimidothioate
CID 65211727
2-[4-(5-carbamimidoylsulfanylpyrazol-1-yl)phenyl]ethyl carbamimidothioate
CID 170226142
[(2R)-2-[4-(2-carbamimidoylsulfanylethyl)phenyl]-3-methylsulfonylpropyl] ethanimidothioate
CID 170225493
4-(2-bromoethyl)-1,2-dichlorobenzene;2-(3,4-dichlorophenyl)ethanol;bis(2-(3,4-dichlorophenyl)ethyl carbamimidothioate)
CID 157224003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate?
The IUPAC name of 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate (CID 170226107) is 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate.
What is the SMILES notation for 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate?
The canonical SMILES for 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate is [H]/N=C(\N)SCCc1ccc(C[C@@H](CCc2nnco2)S/C(N)=N/[H])cc1.
What is the InChIKey of 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate?
The InChIKey is IKRSLUVQWUYALF-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22N6OS2/c17-15(18)24-8-7-11-1-3-12(4-2-11)9-13(25-16(19)20)5-6-14-22-21-10-23-14/h1-4,10,13H,5-9H2,(H3,17,18)(H3,19,20)/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate?
2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate has a molecular weight of 378.53 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-carbamimidoylsulfanyl-4-(1,3,4-oxadiazol-2-yl)butyl]phenyl]ethyl carbamimidothioate is sourced from PubChem (CID 170226107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).