1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea

C18H23N5OS — CID 43815138

IUPAC1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N
InChIInChI=1S/C18H23N5OS/c1-12-8-13(2)16-14(9-12)10-15(11-19)17(23-16)20-4-5-21-18(25)22-6-7-24-3/h8-10H,4-7H2,1-3H3,(H,20,23)(H2,21,22,25)
InChIKeyRSDHBPYIYPWJCE-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.25
Rot. Bonds7

About 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea

1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea (PubChem CID 43815138) has the molecular formula C18H23N5OS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
PubChem CID43815138
Molecular FormulaC18H23N5OS
Molecular Weight357.48 g/mol
Exact Mass357.16
IUPAC Name1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N
InChIInChI=1S/C18H23N5OS/c1-12-8-13(2)16-14(9-12)10-15(11-19)17(23-16)20-4-5-21-18(25)22-6-7-24-3/h8-10H,4-7H2,1-3H3,(H,20,23)(H2,21,22,25)
InChIKeyRSDHBPYIYPWJCE-UHFFFAOYSA-N
XLogP2.25
TPSA82.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea (CID 43815138) is 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)NCCNc1nc2c(C)cc(C)cc2cc1C#N.
What is the InChIKey of 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is RSDHBPYIYPWJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5OS/c1-12-8-13(2)16-14(9-12)10-15(11-19)17(23-16)20-4-5-21-18(25)22-6-7-24-3/h8-10H,4-7H2,1-3H3,(H,20,23)(H2,21,22,25).
What are the key properties of 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea?
1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 357.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-cyano-6,8-dimethylquinolin-2-yl)amino]ethyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 43815138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).