CID 134790345

C11H16N4O3S — CID 134790345

IUPAC—
SMILESC=CCNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C11H16N4O3S/c1-3-4-12-11(16)9-7-14-5-6-15(19(2,17)18)8-10(14)13-9/h3,7H,1,4-6,8H2,2H3,(H-,12,16,17,18)
InChIKeyRUDBSPWKPVVPTJ-UHFFFAOYSA-N
MW284.34 g/mol
LogP-0.21
Rot. Bonds4

About CID 134790345

CID 134790345 (PubChem CID 134790345) has the molecular formula C11H16N4O3S and a molecular weight of 284.34 g/mol.

Molecular Properties

Compound NameCID 134790345
PubChem CID134790345
Molecular FormulaC11H16N4O3S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name—
SMILESC=CCNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2
InChIInChI=1S/C11H16N4O3S/c1-3-4-12-11(16)9-7-14-5-6-15(19(2,17)18)8-10(14)13-9/h3,7H,1,4-6,8H2,2H3,(H-,12,16,17,18)
InChIKeyRUDBSPWKPVVPTJ-UHFFFAOYSA-N
XLogP-0.21
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134790345?
The IUPAC name of CID 134790345 (CID 134790345) is not available.
What is the SMILES notation for CID 134790345?
The canonical SMILES for CID 134790345 is C=CCNC(=O)c1cn2c(n1)CN([S+](C)(=O)[O-])CC2.
What is the InChIKey of CID 134790345?
The InChIKey is RUDBSPWKPVVPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3S/c1-3-4-12-11(16)9-7-14-5-6-15(19(2,17)18)8-10(14)13-9/h3,7H,1,4-6,8H2,2H3,(H-,12,16,17,18).
What are the key properties of CID 134790345?
CID 134790345 has a molecular weight of 284.34 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134790345 is sourced from PubChem (CID 134790345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).