1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea

C20H28N5OS+ — CID 7434681

IUPAC1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C20H27N5OS/c1-4-26-11-5-8-23-20(27)24-10-9-22-19-17(13-21)12-16-7-6-14(2)15(3)18(16)25-19/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,27)/p+1
InChIKeyRRIVGDJRHHMMKV-UHFFFAOYSA-O
MW386.55 g/mol
LogP2.45
Rot. Bonds9

About 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea

1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea (PubChem CID 7434681) has the molecular formula C20H28N5OS+ and a molecular weight of 386.55 g/mol. Its IUPAC name is 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
PubChem CID7434681
Molecular FormulaC20H28N5OS+
Molecular Weight386.55 g/mol
Exact Mass386.20
IUPAC Name1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N
InChIInChI=1S/C20H27N5OS/c1-4-26-11-5-8-23-20(27)24-10-9-22-19-17(13-21)12-16-7-6-14(2)15(3)18(16)25-19/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,27)/p+1
InChIKeyRRIVGDJRHHMMKV-UHFFFAOYSA-O
XLogP2.45
TPSA83.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682
N-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]propanamide
CID 7434760
N-[3-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]propyl]adamantane-1-carboxamide
CID 7434776
1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 7421160
1-(5-cyano-2-methylphenyl)-3-(3-ethoxypropyl)thiourea
CID 115597429
N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
CID 7434764
1-(3-chloro-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 115605178
2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
1-(4-bromo-3,5-dimethylphenyl)-3-(3-ethoxypropyl)thiourea
CID 103579626
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-(2-bromo-4-cyanophenyl)-3-(3-ethoxypropyl)thiourea
CID 107788685

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea (CID 7434681) is 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NCCNc1[nH+]c2c(C)c(C)ccc2cc1C#N.
What is the InChIKey of 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is RRIVGDJRHHMMKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H27N5OS/c1-4-26-11-5-8-23-20(27)24-10-9-22-19-17(13-21)12-16-7-6-14(2)15(3)18(16)25-19/h6-7,12H,4-5,8-11H2,1-3H3,(H,22,25)(H2,23,24,27)/p+1.
What are the key properties of 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea?
1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 386.55 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 7434681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).