1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea

C23H25N5S — CID 43815170

IUPAC1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCCc1ccc2nc(NCCNC(=S)Nc3ccc(C)cc3C)c(C#N)cc2c1
InChIInChI=1S/C23H25N5S/c1-4-17-6-8-21-18(12-17)13-19(14-24)22(27-21)25-9-10-26-23(29)28-20-7-5-15(2)11-16(20)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,27)(H2,26,28,29)
InChIKeyIZPXZTWBTVXHTR-UHFFFAOYSA-N
MW403.56 g/mol
LogP4.68
Rot. Bonds6

About 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea

1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea (PubChem CID 43815170) has the molecular formula C23H25N5S and a molecular weight of 403.56 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
PubChem CID43815170
Molecular FormulaC23H25N5S
Molecular Weight403.56 g/mol
Exact Mass403.18
IUPAC Name1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea
SMILESCCc1ccc2nc(NCCNC(=S)Nc3ccc(C)cc3C)c(C#N)cc2c1
InChIInChI=1S/C23H25N5S/c1-4-17-6-8-21-18(12-17)13-19(14-24)22(27-21)25-9-10-26-23(29)28-20-7-5-15(2)11-16(20)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,27)(H2,26,28,29)
InChIKeyIZPXZTWBTVXHTR-UHFFFAOYSA-N
XLogP4.68
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 ≤ 54.68
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-(2-chlorophenyl)-3-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]thiourea
CID 43815291
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-[(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-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(2,3-dimethylphenyl)thiourea
CID 43815313
N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]acetamide
CID 3221668
1-[3-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]propyl]-3-(3,4-dimethylphenyl)thiourea
CID 43815322
1-[2-[(3-cyano-6-ethoxyquinolin-2-yl)amino]ethyl]-3-(3-methoxypropyl)thiourea
CID 3221578
N-[2-[(3-cyano-5,7-dimethylquinolin-2-yl)amino]ethyl]propanamide
CID 3221711
N-[2-[(3-cyano-7-methylquinolin-2-yl)amino]ethyl]-2,2,2-trifluoroacetamide
CID 3288463
1-[2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)amino]ethyl]-3-phenylthiourea
CID 43815145

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea (CID 43815170) is 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea is CCc1ccc2nc(NCCNC(=S)Nc3ccc(C)cc3C)c(C#N)cc2c1.
What is the InChIKey of 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea?
The InChIKey is IZPXZTWBTVXHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5S/c1-4-17-6-8-21-18(12-17)13-19(14-24)22(27-21)25-9-10-26-23(29)28-20-7-5-15(2)11-16(20)3/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,27)(H2,26,28,29).
What are the key properties of 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea?
1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea has a molecular weight of 403.56 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6-ethylquinolin-2-yl)amino]ethyl]-3-(2,4-dimethylphenyl)thiourea is sourced from PubChem (CID 43815170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).