1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea

C21H31N5OS — CID 3496639

IUPAC1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
SMILESCCN(CC)CCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIInChI=1S/C21H31N5OS/c1-4-25(5-2)9-8-22-21(28)23-17-6-7-19-18(15-17)16(3)14-20(24-19)26-10-12-27-13-11-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H2,22,23,28)
InChIKeyABNCEEMARPKULY-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.01
Rot. Bonds7

About 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea

1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea (PubChem CID 3496639) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
PubChem CID3496639
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea
SMILESCCN(CC)CCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
InChIInChI=1S/C21H31N5OS/c1-4-25(5-2)9-8-22-21(28)23-17-6-7-19-18(15-17)16(3)14-20(24-19)26-10-12-27-13-11-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H2,22,23,28)
InChIKeyABNCEEMARPKULY-UHFFFAOYSA-N
XLogP3.01
TPSA52.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea (CID 3496639) is 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea is CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
The InChIKey is ABNCEEMARPKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-4-25(5-2)9-8-22-21(28)23-17-6-7-19-18(15-17)16(3)14-20(24-19)26-10-12-27-13-11-26/h6-7,14-15H,4-5,8-13H2,1-3H3,(H2,22,23,28).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea?
1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea has a molecular weight of 401.58 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-(4-methyl-2-morpholin-4-ylquinolin-6-yl)thiourea is sourced from PubChem (CID 3496639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).