CID 141048538

C6H16N4O3S2 — CID 141048538

IUPAC—
SMILESNC(N)=NCCCC(N)C(=O)O.SOS
InChIInChI=1S/C6H14N4O2.H2OS2/c7-4(5(11)12)2-1-3-10-6(8)9;2-1-3/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H
InChIKeyZUKSAMGGZUBUPP-UHFFFAOYSA-N
MW256.35 g/mol
LogP-0.86
Rot. Bonds5

About CID 141048538

CID 141048538 (PubChem CID 141048538) has the molecular formula C6H16N4O3S2 and a molecular weight of 256.35 g/mol.

Molecular Properties

Compound NameCID 141048538
PubChem CID141048538
Molecular FormulaC6H16N4O3S2
Molecular Weight256.35 g/mol
Exact Mass256.07
IUPAC Name—
SMILESNC(N)=NCCCC(N)C(=O)O.SOS
InChIInChI=1S/C6H14N4O2.H2OS2/c7-4(5(11)12)2-1-3-10-6(8)9;2-1-3/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H
InChIKeyZUKSAMGGZUBUPP-UHFFFAOYSA-N
XLogP-0.86
TPSA136.95 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 146220305
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CID 86698939
bis(2-amino-5-(diaminomethylideneamino)pentanoic acid);zinc
CID 154941617
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CID 87534543
sodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;chloride
CID 87252256
2-amino-5-(diaminomethylideneamino)pentanoic acid;azane;phosphane
CID 175416337
calcium;2-amino-5-(diaminomethylideneamino)pentanoic acid;carbonic acid;hydride
CID 174862078
2-amino-5-(diaminomethylideneamino)pentanoic acid;ethane-1,2-diol
CID 155169115

Frequently Asked Questions

What is the IUPAC name of CID 141048538?
The IUPAC name of CID 141048538 (CID 141048538) is not available.
What is the SMILES notation for CID 141048538?
The canonical SMILES for CID 141048538 is NC(N)=NCCCC(N)C(=O)O.SOS.
What is the InChIKey of CID 141048538?
The InChIKey is ZUKSAMGGZUBUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2.H2OS2/c7-4(5(11)12)2-1-3-10-6(8)9;2-1-3/h4H,1-3,7H2,(H,11,12)(H4,8,9,10);2-3H.
What are the key properties of CID 141048538?
CID 141048538 has a molecular weight of 256.35 g/mol, XLogP of -0.86, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 141048538 is sourced from PubChem (CID 141048538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).