1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea

C23H25N5S — CID 43815152

IUPAC1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1
InChIInChI=1S/C23H25N5S/c1-15-6-4-7-20(12-15)27-23(29)26-11-5-10-25-22-19(14-24)13-18-9-8-16(2)17(3)21(18)28-22/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyBTUJBGRDRFZPMQ-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.82
Rot. Bonds6

About 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea

1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea (PubChem CID 43815152) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
PubChem CID43815152
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1
InChIInChI=1S/C23H25N5S/c1-15-6-4-7-20(12-15)27-23(29)26-11-5-10-25-22-19(14-24)13-18-9-8-16(2)17(3)21(18)28-22/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,25,28)(H2,26,27,29)
InChIKeyBTUJBGRDRFZPMQ-UHFFFAOYSA-N
XLogP4.82
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.56
LogP ≤ 54.82
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-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 43815322
2-bromo-N-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]benzamide
CID 44754481
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3207702
N-[3-[(3-cyano-8-methylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3297060
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-(3-fluorophenyl)urea
CID 43813654
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51685217
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
1-[2-[(3-cyano-8-methylquinolin-2-yl)amino]ethyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51685218
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-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea (CID 43815152) is 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCCNc2nc3c(C)c(C)ccc3cc2C#N)c1.
What is the InChIKey of 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea?
The InChIKey is BTUJBGRDRFZPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-15-6-4-7-20(12-15)27-23(29)26-11-5-10-25-22-19(14-24)13-18-9-8-16(2)17(3)21(18)28-22/h4,6-9,12-13H,5,10-11H2,1-3H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea?
1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea has a molecular weight of 403.56 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 43815152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).