1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea

C23H32N6OS — CID 3221635

IUPAC1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1
InChIInChI=1S/C23H32N6OS/c1-17-13-18(2)20-15-19(16-24)22(28-21(20)14-17)25-5-3-6-26-23(31)27-7-4-8-29-9-11-30-12-10-29/h13-15H,3-12H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKeyQTDFRLFUFZHRLA-UHFFFAOYSA-N
MW440.62 g/mol
LogP2.71
Rot. Bonds9

About 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea

1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 3221635) has the molecular formula C23H32N6OS and a molecular weight of 440.62 g/mol. Its IUPAC name is 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID3221635
Molecular FormulaC23H32N6OS
Molecular Weight440.62 g/mol
Exact Mass440.24
IUPAC Name1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1
InChIInChI=1S/C23H32N6OS/c1-17-13-18(2)20-15-19(16-24)22(28-21(20)14-17)25-5-3-6-26-23(31)27-7-4-8-29-9-11-30-12-10-29/h13-15H,3-12H2,1-2H3,(H,25,28)(H2,26,27,31)
InChIKeyQTDFRLFUFZHRLA-UHFFFAOYSA-N
XLogP2.71
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.62
LogP ≤ 52.71
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'}

Analyze 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea with MolForge

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Related Compounds

N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]cyclopropanecarboxamide
CID 4523986
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 43815322
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
CID 43815089
2,4-dimethyl-6-(3-morpholin-4-ylpropylamino)pyridine-3-carbonitrile
CID 162638269
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-(3-morpholin-4-ylpropylamino)-5-phenylpyridine-3-carbonitrile
CID 21004425
1-[3-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]propyl]-3-ethylthiourea
CID 91736295
6-methyl-4-N-(3-morpholin-4-ylpropyl)-2-N-(2,4,6-trimethylphenyl)-1,3,5-triazine-2,4-diamine
CID 10785410
6-methyl-2-(3-morpholin-4-ylpropylamino)pyrimidine-4-carbonitrile
CID 107543599
3-chloro-2-(3-morpholin-4-ylpropylamino)pyridine-4-carbonitrile
CID 107056894

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea (CID 3221635) is 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea is Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1.
What is the InChIKey of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is QTDFRLFUFZHRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6OS/c1-17-13-18(2)20-15-19(16-24)22(28-21(20)14-17)25-5-3-6-26-23(31)27-7-4-8-29-9-11-30-12-10-29/h13-15H,3-12H2,1-2H3,(H,25,28)(H2,26,27,31).
What are the key properties of 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea?
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 440.62 g/mol, XLogP of 2.71, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 3221635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).