1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea

C17H22N5O2S+ — CID 7421160

IUPAC1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCNc1[nH+]c2ccc(OC)cc2cc1C#N
InChIInChI=1S/C17H21N5O2S/c1-23-8-7-21-17(25)20-6-5-19-16-13(11-18)9-12-10-14(24-2)3-4-15(12)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,20,21,25)/p+1
InChIKeySKEQQZLGAJXSSW-UHFFFAOYSA-O
MW360.46 g/mol
LogP1.06
Rot. Bonds8

About 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea

1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 7421160) has the molecular formula C17H22N5O2S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID7421160
Molecular FormulaC17H22N5O2S+
Molecular Weight360.46 g/mol
Exact Mass360.15
IUPAC Name1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCNc1[nH+]c2ccc(OC)cc2cc1C#N
InChIInChI=1S/C17H21N5O2S/c1-23-8-7-21-17(25)20-6-5-19-16-13(11-18)9-12-10-14(24-2)3-4-15(12)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,20,21,25)/p+1
InChIKeySKEQQZLGAJXSSW-UHFFFAOYSA-O
XLogP1.06
TPSA92.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.06
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'}

Analyze 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea with MolForge

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Related Compounds

N-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 7434779
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]morpholine-4-carboxamide
CID 7391212
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-ethoxyquinolin-1-ium-2-yl)amino]ethyl]benzenesulfonamide
CID 7219503
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methylcarbamothioylamino]thiourea
CID 8654299
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea (CID 7421160) is 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCNc1[nH+]c2ccc(OC)cc2cc1C#N.
What is the InChIKey of 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is SKEQQZLGAJXSSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5O2S/c1-23-8-7-21-17(25)20-6-5-19-16-13(11-18)9-12-10-14(24-2)3-4-15(12)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,20,21,25)/p+1.
What are the key properties of 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 360.46 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 7421160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).