1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea

C21H28N6OS — CID 3221622

IUPAC1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc12
InChIInChI=1S/C21H28N6OS/c1-16-4-2-5-17-14-18(15-22)20(26-19(16)17)23-7-8-25-21(29)24-6-3-9-27-10-12-28-13-11-27/h2,4-5,14H,3,6-13H2,1H3,(H,23,26)(H2,24,25,29)
InChIKeyMMDYELLRHZIODZ-UHFFFAOYSA-N
MW412.56 g/mol
LogP2.01
Rot. Bonds8

About 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3221622) has the molecular formula C21H28N6OS and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3221622
Molecular FormulaC21H28N6OS
Molecular Weight412.56 g/mol
Exact Mass412.20
IUPAC Name1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc12
InChIInChI=1S/C21H28N6OS/c1-16-4-2-5-17-14-18(15-22)20(26-19(16)17)23-7-8-25-21(29)24-6-3-9-27-10-12-28-13-11-27/h2,4-5,14H,3,6-13H2,1H3,(H,23,26)(H2,24,25,29)
InChIKeyMMDYELLRHZIODZ-UHFFFAOYSA-N
XLogP2.01
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 52.01
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'}

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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-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 3221622) is 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cccc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc12.
What is the InChIKey of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is MMDYELLRHZIODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6OS/c1-16-4-2-5-17-14-18(15-22)20(26-19(16)17)23-7-8-25-21(29)24-6-3-9-27-10-12-28-13-11-27/h2,4-5,14H,3,6-13H2,1H3,(H,23,26)(H2,24,25,29).
What are the key properties of 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 412.56 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3221622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).