CID 59411877

C16H33N4O2S — CID 59411877

IUPAC—
SMILESCCN(CC)CCNCCNC(=O)CSC[CH]C(=O)NC(C)C
InChIInChI=1S/C16H33N4O2S/c1-5-20(6-2)11-10-17-8-9-18-16(22)13-23-12-7-15(21)19-14(3)4/h7,14,17H,5-6,8-13H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyJMRRZMBUZGJAML-UHFFFAOYSA-N
MW345.53 g/mol
LogP0.50
Rot. Bonds14

About CID 59411877

CID 59411877 (PubChem CID 59411877) has the molecular formula C16H33N4O2S and a molecular weight of 345.53 g/mol.

Molecular Properties

Compound NameCID 59411877
PubChem CID59411877
Molecular FormulaC16H33N4O2S
Molecular Weight345.53 g/mol
Exact Mass345.23
IUPAC Name—
SMILESCCN(CC)CCNCCNC(=O)CSC[CH]C(=O)NC(C)C
InChIInChI=1S/C16H33N4O2S/c1-5-20(6-2)11-10-17-8-9-18-16(22)13-23-12-7-15(21)19-14(3)4/h7,14,17H,5-6,8-13H2,1-4H3,(H,18,22)(H,19,21)
InChIKeyJMRRZMBUZGJAML-UHFFFAOYSA-N
XLogP0.50
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59411877?
The IUPAC name of CID 59411877 (CID 59411877) is not available.
What is the SMILES notation for CID 59411877?
The canonical SMILES for CID 59411877 is CCN(CC)CCNCCNC(=O)CSC[CH]C(=O)NC(C)C.
What is the InChIKey of CID 59411877?
The InChIKey is JMRRZMBUZGJAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N4O2S/c1-5-20(6-2)11-10-17-8-9-18-16(22)13-23-12-7-15(21)19-14(3)4/h7,14,17H,5-6,8-13H2,1-4H3,(H,18,22)(H,19,21).
What are the key properties of CID 59411877?
CID 59411877 has a molecular weight of 345.53 g/mol, XLogP of 0.50, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59411877 is sourced from PubChem (CID 59411877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).