1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H41N5OS — CID 3185900

IUPAC1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C25H41N5OS/c1-6-20-11-12-23-21(17-20)18-22(24(31)27-23)19-30(16-10-15-29(7-2)8-3)25(32)26-13-9-14-28(4)5/h11-12,17-18H,6-10,13-16,19H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyGNXPRGLPWYOZEL-UHFFFAOYSA-N
MW459.70 g/mol
LogP3.45
Rot. Bonds13

About 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3185900) has the molecular formula C25H41N5OS and a molecular weight of 459.70 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3185900
Molecular FormulaC25H41N5OS
Molecular Weight459.70 g/mol
Exact Mass459.30
IUPAC Name1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCCN(C)C)cc2c1
InChIInChI=1S/C25H41N5OS/c1-6-20-11-12-23-21(17-20)18-22(24(31)27-23)19-30(16-10-15-29(7-2)8-3)25(32)26-13-9-14-28(4)5/h11-12,17-18H,6-10,13-16,19H2,1-5H3,(H,26,32)(H,27,31)
InChIKeyGNXPRGLPWYOZEL-UHFFFAOYSA-N
XLogP3.45
TPSA54.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.70
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3185900) is 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCc1ccc2[nH]c(=O)c(CN(CCCN(CC)CC)C(=S)NCCCN(C)C)cc2c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is GNXPRGLPWYOZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5OS/c1-6-20-11-12-23-21(17-20)18-22(24(31)27-23)19-30(16-10-15-29(7-2)8-3)25(32)26-13-9-14-28(4)5/h11-12,17-18H,6-10,13-16,19H2,1-5H3,(H,26,32)(H,27,31).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 459.70 g/mol, XLogP of 3.45, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3185900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).