1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea

C17H19N5O2S — CID 91736295

IUPAC1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C17H19N5O2S/c1-2-19-17(25)21-5-3-4-20-16-12(9-18)6-11-7-14-15(24-10-23-14)8-13(11)22-16/h6-8H,2-5,10H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyKQUBAOZBBXZFOT-UHFFFAOYSA-N
MW357.44 g/mol
LogP2.12
Rot. Bonds6

About 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea

1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea (PubChem CID 91736295) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
PubChem CID91736295
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
SMILESCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3
InChIInChI=1S/C17H19N5O2S/c1-2-19-17(25)21-5-3-4-20-16-12(9-18)6-11-7-14-15(24-10-23-14)8-13(11)22-16/h6-8H,2-5,10H2,1H3,(H,20,22)(H2,19,21,25)
InChIKeyKQUBAOZBBXZFOT-UHFFFAOYSA-N
XLogP2.12
TPSA91.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea 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 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea?
The IUPAC name of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea (CID 91736295) is 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea is CCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3.
What is the InChIKey of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea?
The InChIKey is KQUBAOZBBXZFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-2-19-17(25)21-5-3-4-20-16-12(9-18)6-11-7-14-15(24-10-23-14)8-13(11)22-16/h6-8H,2-5,10H2,1H3,(H,20,22)(H2,19,21,25).
What are the key properties of 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea?
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea has a molecular weight of 357.44 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea is sourced from PubChem (CID 91736295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).