1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea

C19H25N5OS — CID 3221575

IUPAC1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C19H25N5OS/c1-13-9-14(2)16-11-15(12-20)18(24-17(16)10-13)21-6-7-23-19(26)22-5-4-8-25-3/h9-11H,4-8H2,1-3H3,(H,21,24)(H2,22,23,26)
InChIKeyPMMDMFAGRFABCV-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.64
Rot. Bonds8

About 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea

1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea (PubChem CID 3221575) has the molecular formula C19H25N5OS and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
PubChem CID3221575
Molecular FormulaC19H25N5OS
Molecular Weight371.51 g/mol
Exact Mass371.18
IUPAC Name1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N
InChIInChI=1S/C19H25N5OS/c1-13-9-14(2)16-11-15(12-20)18(24-17(16)10-13)21-6-7-23-19(26)22-5-4-8-25-3/h9-11H,4-8H2,1-3H3,(H,21,24)(H2,22,23,26)
InChIKeyPMMDMFAGRFABCV-UHFFFAOYSA-N
XLogP2.64
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.64
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'}

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Related Compounds

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
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 3221635
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]cyclopropanecarboxamide
CID 4523986
N-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-2,6-difluorobenzamide
CID 3221738
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
(2R)-N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]oxolane-2-carboxamide
CID 7434796
5,7-dimethyl-2-[(4-oxo-4-phenylbutyl)amino]quinoline-3-carbonitrile
CID 159003973
1-[3-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]propyl]-3-(2,4-difluorophenyl)urea
CID 43815089
1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 43815170
1-[2-[(3-cyano-6,8-dimethylquinolin-1-ium-2-yl)amino]ethyl]-3-(3-ethoxypropyl)thiourea
CID 7434682

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea (CID 3221575) is 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCCNc1nc2cc(C)cc(C)c2cc1C#N.
What is the InChIKey of 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is PMMDMFAGRFABCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5OS/c1-13-9-14(2)16-11-15(12-20)18(24-17(16)10-13)21-6-7-23-19(26)22-5-4-8-25-3/h9-11H,4-8H2,1-3H3,(H,21,24)(H2,22,23,26).
What are the key properties of 1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea?
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 371.51 g/mol, XLogP of 2.64, 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-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 3221575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).