1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea

C22H23N5OS — CID 43815307

IUPAC1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCOc1ccc2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1
InChIInChI=1S/C22H23N5OS/c1-14-5-4-6-19(15(14)2)27-22(29)25-10-9-24-21-17(13-23)11-16-12-18(28-3)7-8-20(16)26-21/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H2,25,27,29)
InChIKeyVUECCWLUXAXGJM-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea

1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea (PubChem CID 43815307) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
PubChem CID43815307
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
SMILESCOc1ccc2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1
InChIInChI=1S/C22H23N5OS/c1-14-5-4-6-19(15(14)2)27-22(29)25-10-9-24-21-17(13-23)11-16-12-18(28-3)7-8-20(16)26-21/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H2,25,27,29)
InChIKeyVUECCWLUXAXGJM-UHFFFAOYSA-N
XLogP4.13
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.13
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-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]cyclobutanecarboxamide
CID 3221729
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxyphenyl)urea
CID 3215183
1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 43815170
1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
CID 43815291
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-4-methoxybenzenesulfonamide
CID 44754453
1-[3-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]propyl]-3-(3-methylphenyl)thiourea
CID 43815152
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 43815138
1-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221575
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(4-fluorophenyl)urea
CID 43813688

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea (CID 43815307) is 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea is COc1ccc2nc(NCCNC(=S)Nc3cccc(C)c3C)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea?
The InChIKey is VUECCWLUXAXGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14-5-4-6-19(15(14)2)27-22(29)25-10-9-24-21-17(13-23)11-16-12-18(28-3)7-8-20(16)26-21/h4-8,11-12H,9-10H2,1-3H3,(H,24,26)(H2,25,27,29).
What are the key properties of 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea?
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea has a molecular weight of 405.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea is sourced from PubChem (CID 43815307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).