1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea

C17H22N5S+ — CID 7421154

IUPAC1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCNc1[nH+]c2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C17H21N5S/c1-11-7-12(2)14-9-13(10-18)16(22-15(14)8-11)20-5-4-6-21-17(23)19-3/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,23)/p+1
InChIKeyPVQASQDCGZFPPM-UHFFFAOYSA-O
MW328.47 g/mol
LogP2.04
Rot. Bonds5

About 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea

1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea (PubChem CID 7421154) has the molecular formula C17H22N5S+ and a molecular weight of 328.47 g/mol. Its IUPAC name is 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea
PubChem CID7421154
Molecular FormulaC17H22N5S+
Molecular Weight328.47 g/mol
Exact Mass328.16
IUPAC Name1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea
SMILESCNC(=S)NCCCNc1[nH+]c2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C17H21N5S/c1-11-7-12(2)14-9-13(10-18)16(22-15(14)8-11)20-5-4-6-21-17(23)19-3/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,23)/p+1
InChIKeyPVQASQDCGZFPPM-UHFFFAOYSA-O
XLogP2.04
TPSA74.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea with MolForge

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Related Compounds

4-tert-butyl-N-[2-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]ethyl]benzamide
CID 7434746
1-[2-[(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 43815322
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3221635
N-[3-[(3-cyano-8-methylquinolin-1-ium-2-yl)amino]propyl]propanamide
CID 7434764
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]cyclopropanecarboxamide
CID 4523986
1-[2-[(3-cyano-7,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434681
N-[2-[(3-cyano-7-methylquinolin-1-ium-2-yl)amino]ethyl]acetamide
CID 7434726
1-[2-[(3-cyano-6-methoxyquinolin-1-ium-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 7421160
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea?
The IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea (CID 7421154) is 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea?
The canonical SMILES for 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea is CNC(=S)NCCCNc1[nH+]c2cc(C)cc(C)c2cc1C#N.
What is the InChIKey of 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea?
The InChIKey is PVQASQDCGZFPPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21N5S/c1-11-7-12(2)14-9-13(10-18)16(22-15(14)8-11)20-5-4-6-21-17(23)19-3/h7-9H,4-6H2,1-3H3,(H,20,22)(H2,19,21,23)/p+1.
What are the key properties of 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea?
1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea has a molecular weight of 328.47 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-cyano-5,7-dimethylquinolin-1-ium-2-yl)amino]propyl]-3-methylthiourea is sourced from PubChem (CID 7421154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).