CID 66923174

C21H40KN4S2 — CID 66923174

IUPAC—
SMILESCCCCCCCCCCCCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1.[K]
InChIInChI=1S/C21H40N4S2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-20(26)25-21(27)24-19;/h2-18H2,1H3,(H3,22,23,24,25,26,27);
InChIKeyITXIFBLXMUEAKD-UHFFFAOYSA-N
MW451.81 g/mol
LogP7.49
Rot. Bonds18

About CID 66923174

CID 66923174 (PubChem CID 66923174) has the molecular formula C21H40KN4S2 and a molecular weight of 451.81 g/mol.

Molecular Properties

Compound NameCID 66923174
PubChem CID66923174
Molecular FormulaC21H40KN4S2
Molecular Weight451.81 g/mol
Exact Mass451.23
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1.[K]
InChIInChI=1S/C21H40N4S2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-20(26)25-21(27)24-19;/h2-18H2,1H3,(H3,22,23,24,25,26,27);
InChIKeyITXIFBLXMUEAKD-UHFFFAOYSA-N
XLogP7.49
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.81
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 66923174?
The IUPAC name of CID 66923174 (CID 66923174) is not available.
What is the SMILES notation for CID 66923174?
The canonical SMILES for CID 66923174 is CCCCCCCCCCCCCCCCCCNc1nc(=S)[nH]c(=S)[nH]1.[K].
What is the InChIKey of CID 66923174?
The InChIKey is ITXIFBLXMUEAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4S2.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23-20(26)25-21(27)24-19;/h2-18H2,1H3,(H3,22,23,24,25,26,27);.
What are the key properties of CID 66923174?
CID 66923174 has a molecular weight of 451.81 g/mol, XLogP of 7.49, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66923174 is sourced from PubChem (CID 66923174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).