1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea

C20H28N6S — CID 3221607

IUPAC1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1ccc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2c1C
InChIInChI=1S/C20H28N6S/c1-14-6-7-16-12-17(13-21)19(25-18(16)15(14)2)22-9-10-24-20(27)23-8-5-11-26(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,22,25)(H2,23,24,27)
InChIKeyMAIIBAMIQRMXEF-UHFFFAOYSA-N
MW384.55 g/mol
LogP2.55
Rot. Bonds8

About 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea

1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea (PubChem CID 3221607) has the molecular formula C20H28N6S and a molecular weight of 384.55 g/mol. Its IUPAC name is 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea
PubChem CID3221607
Molecular FormulaC20H28N6S
Molecular Weight384.55 g/mol
Exact Mass384.21
IUPAC Name1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea
SMILESCc1ccc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2c1C
InChIInChI=1S/C20H28N6S/c1-14-6-7-16-12-17(13-21)19(25-18(16)15(14)2)22-9-10-24-20(27)23-8-5-11-26(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,22,25)(H2,23,24,27)
InChIKeyMAIIBAMIQRMXEF-UHFFFAOYSA-N
XLogP2.55
TPSA76.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 52.55
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-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea?
The IUPAC name of 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea (CID 3221607) is 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea.
What is the SMILES notation for 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea?
The canonical SMILES for 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea is Cc1ccc2cc(C#N)c(NCCNC(=S)NCCCN(C)C)nc2c1C.
What is the InChIKey of 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea?
The InChIKey is MAIIBAMIQRMXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6S/c1-14-6-7-16-12-17(13-21)19(25-18(16)15(14)2)22-9-10-24-20(27)23-8-5-11-26(3)4/h6-7,12H,5,8-11H2,1-4H3,(H,22,25)(H2,23,24,27).
What are the key properties of 1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea?
1-[2-[(3-cyano-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea has a molecular weight of 384.55 g/mol, XLogP of 2.55, 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-7,8-dimethylquinolin-2-yl)amino]ethyl]-3-[3-(dimethylamino)propyl]thiourea is sourced from PubChem (CID 3221607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).