1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea

C19H25N5O2S — CID 3221578

IUPAC1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
SMILESCCOc1ccc2nc(NCCNC(=S)NCCCOC)c(C#N)cc2c1
InChIInChI=1S/C19H25N5O2S/c1-3-26-16-5-6-17-14(12-16)11-15(13-20)18(24-17)21-8-9-23-19(27)22-7-4-10-25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)(H2,22,23,27)
InChIKeyYCZKXUUXYKELFC-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.42
Rot. Bonds10

About 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3221578) has the molecular formula C19H25N5O2S and a molecular weight of 387.51 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
PubChem CID3221578
Molecular FormulaC19H25N5O2S
Molecular Weight387.51 g/mol
Exact Mass387.17
IUPAC Name1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
SMILESCCOc1ccc2nc(NCCNC(=S)NCCCOC)c(C#N)cc2c1
InChIInChI=1S/C19H25N5O2S/c1-3-26-16-5-6-17-14(12-16)11-15(13-20)18(24-17)21-8-9-23-19(27)22-7-4-10-25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)(H2,22,23,27)
InChIKeyYCZKXUUXYKELFC-UHFFFAOYSA-N
XLogP2.42
TPSA91.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.42
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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Related Compounds

1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3,3-dimethylbutanamide
CID 44754257
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
N-[3-[(3-cyano-6-ethoxyquinolin-2-yl)amino]propyl]-3,4-difluorobenzamide
CID 3288689
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
N-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-2-fluorobenzenesulfonamide
CID 43815390
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138
N-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-4-ethoxybenzamide
CID 43815529
N-[2-[(6-ethoxy-3-methylquinolin-2-yl)amino]ethyl]-2-ethylbutanamide
CID 3213315

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea (CID 3221578) is 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea is CCOc1ccc2nc(NCCNC(=S)NCCCOC)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is YCZKXUUXYKELFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O2S/c1-3-26-16-5-6-17-14(12-16)11-15(13-20)18(24-17)21-8-9-23-19(27)22-7-4-10-25-2/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,21,24)(H2,22,23,27).
What are the key properties of 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 387.51 g/mol, XLogP of 2.42, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3221578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).