2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene

C15H23N3O2S — CID 175338677

IUPAC2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
SMILESNCCCCC(N)C(=O)O.S=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS.C6H14N2O2/c11-8-10-7-6-9-4-2-1-3-5-9;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyXGTNYFDEGGOXOA-UHFFFAOYSA-N
MW309.44 g/mol
LogP1.86
Rot. Bonds8

About 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene

2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene (PubChem CID 175338677) has the molecular formula C15H23N3O2S and a molecular weight of 309.44 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
PubChem CID175338677
Molecular FormulaC15H23N3O2S
Molecular Weight309.44 g/mol
Exact Mass309.15
IUPAC Name2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene
SMILESNCCCCC(N)C(=O)O.S=C=NCCc1ccccc1
InChIInChI=1S/C9H9NS.C6H14N2O2/c11-8-10-7-6-9-4-2-1-3-5-9;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2;5H,1-4,7-8H2,(H,9,10)
InChIKeyXGTNYFDEGGOXOA-UHFFFAOYSA-N
XLogP1.86
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-sulfanylpropanoic acid;2-isothiocyanatoethylbenzene
CID 130226504
2,6-diaminohexanoic acid;3-phenylpropanamide
CID 174839218
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
2-amino-7-phenylheptanoic acid
CID 85132413
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-4-phenylbutanoic acid
CID 138596629
benzoic acid;(2S)-2,6-diaminohexanoic acid;4-phenylbenzaldehyde;2-phenylethanamine
CID 160794826
2-amino-5-(diaminomethylideneamino)pentanoic acid;2-amino-3-phenylpropanoic acid;2,5-diaminopentanoic acid
CID 174368733
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2-amino-4-phenylbutanoic acid;bohrium
CID 59366799
2-amino-5-(diaminomethylideneamino)pentanoic acid;4-phenylbutanoic acid
CID 11371163
2,6-diaminohexanoic acid;2-(fluoroamino)-3-phenylpropanoic acid
CID 87770950

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene?
The IUPAC name of 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene (CID 175338677) is 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene.
What is the SMILES notation for 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene?
The canonical SMILES for 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene is NCCCCC(N)C(=O)O.S=C=NCCc1ccccc1.
What is the InChIKey of 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene?
The InChIKey is XGTNYFDEGGOXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS.C6H14N2O2/c11-8-10-7-6-9-4-2-1-3-5-9;7-4-2-1-3-5(8)6(9)10/h1-5H,6-7H2;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene?
2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene has a molecular weight of 309.44 g/mol, XLogP of 1.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;2-isothiocyanatoethylbenzene is sourced from PubChem (CID 175338677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).