CID 159079953

C13H23N3O2S — CID 159079953

IUPAC—
SMILESCCCCc1cnc(CC)nc1C(C)C.N=S(=O)=O
InChIInChI=1S/C13H22N2.HNO2S/c1-5-7-8-11-9-14-12(6-2)15-13(11)10(3)4;1-4(2)3/h9-10H,5-8H2,1-4H3;1H
InChIKeyKASOKRYPFFXBKY-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.13
Rot. Bonds5

About CID 159079953

CID 159079953 (PubChem CID 159079953) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol.

Molecular Properties

Compound NameCID 159079953
PubChem CID159079953
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name—
SMILESCCCCc1cnc(CC)nc1C(C)C.N=S(=O)=O
InChIInChI=1S/C13H22N2.HNO2S/c1-5-7-8-11-9-14-12(6-2)15-13(11)10(3)4;1-4(2)3/h9-10H,5-8H2,1-4H3;1H
InChIKeyKASOKRYPFFXBKY-UHFFFAOYSA-N
XLogP3.13
TPSA83.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze CID 159079953 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159079953?
The IUPAC name of CID 159079953 (CID 159079953) is not available.
What is the SMILES notation for CID 159079953?
The canonical SMILES for CID 159079953 is CCCCc1cnc(CC)nc1C(C)C.N=S(=O)=O.
What is the InChIKey of CID 159079953?
The InChIKey is KASOKRYPFFXBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2.HNO2S/c1-5-7-8-11-9-14-12(6-2)15-13(11)10(3)4;1-4(2)3/h9-10H,5-8H2,1-4H3;1H.
What are the key properties of CID 159079953?
CID 159079953 has a molecular weight of 285.41 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159079953 is sourced from PubChem (CID 159079953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).