1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea

C21H20ClN5S — CID 43815291

IUPAC1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
SMILESCCc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1
InChIInChI=1S/C21H20ClN5S/c1-2-14-7-8-18-15(11-14)12-16(13-23)20(26-18)24-9-10-25-21(28)27-19-6-4-3-5-17(19)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyOQYBHNLJWXNGGZ-UHFFFAOYSA-N
MW409.95 g/mol
LogP4.72
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea

1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea (PubChem CID 43815291) has the molecular formula C21H20ClN5S and a molecular weight of 409.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
PubChem CID43815291
Molecular FormulaC21H20ClN5S
Molecular Weight409.95 g/mol
Exact Mass409.11
IUPAC Name1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
SMILESCCc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1
InChIInChI=1S/C21H20ClN5S/c1-2-14-7-8-18-15(11-14)12-16(13-23)20(26-18)24-9-10-25-21(28)27-19-6-4-3-5-17(19)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,26)(H2,25,27,28)
InChIKeyOQYBHNLJWXNGGZ-UHFFFAOYSA-N
XLogP4.72
TPSA72.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 54.72
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'}

Analyze 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
CID 43815170
1-[2-[(3-cyano-6-methoxyquinolin-2-yl)amino]ethyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815307
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
CID 3221564
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
1-(2-chlorophenyl)-3-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]urea
CID 43815044
N-[3-[(3-cyano-6-ethylquinolin-2-yl)amino]propyl]oxolane-2-carboxamide
CID 43815559
2-[(2-chlorophenyl)methylamino]quinoline-3-carbonitrile
CID 62090102
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
1-(2-chlorophenyl)-3-nonylthiourea
CID 19651087
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea (CID 43815291) is 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea is CCc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1.
What is the InChIKey of 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea?
The InChIKey is OQYBHNLJWXNGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5S/c1-2-14-7-8-18-15(11-14)12-16(13-23)20(26-18)24-9-10-25-21(28)27-19-6-4-3-5-17(19)22/h3-8,11-12H,2,9-10H2,1H3,(H,24,26)(H2,25,27,28).
What are the key properties of 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea?
1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea has a molecular weight of 409.95 g/mol, XLogP of 4.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea is sourced from PubChem (CID 43815291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).