1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea

C19H25N5OS — CID 3221589

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N
InChIInChI=1S/C19H25N5OS/c1-3-25-11-5-8-22-19(26)23-10-9-21-18-16(13-20)12-15-7-4-6-14(2)17(15)24-18/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,21,24)(H2,22,23,26)
InChIKeyWDSURKQHPYEBAU-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.72
Rot. Bonds9

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 3221589) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
PubChem CID3221589
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N
InChIInChI=1S/C19H25N5OS/c1-3-25-11-5-8-22-19(26)23-10-9-21-18-16(13-20)12-15-7-4-6-14(2)17(15)24-18/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,21,24)(H2,22,23,26)
InChIKeyWDSURKQHPYEBAU-UHFFFAOYSA-N
XLogP2.72
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea (CID 3221589) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCCNc1nc2c(C)cccc2cc1C#N.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is WDSURKQHPYEBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-3-25-11-5-8-22-19(26)23-10-9-21-18-16(13-20)12-15-7-4-6-14(2)17(15)24-18/h4,6-7,12H,3,5,8-11H2,1-2H3,(H,21,24)(H2,22,23,26).
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 371.51 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 3221589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).