3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

C25H31ClN4OS — CID 3185881

IUPAC3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4OS/c1-4-29(5-2)12-7-13-30(25(32)27-22-9-6-8-21(26)16-22)17-20-15-19-11-10-18(3)14-23(19)28-24(20)31/h6,8-11,14-16H,4-5,7,12-13,17H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyZZZIMLKFJTZRPA-UHFFFAOYSA-N
MW471.07 g/mol
LogP5.42
Rot. Bonds9

About 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea

3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3185881) has the molecular formula C25H31ClN4OS and a molecular weight of 471.07 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3185881
Molecular FormulaC25H31ClN4OS
Molecular Weight471.07 g/mol
Exact Mass470.19
IUPAC Name3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C25H31ClN4OS/c1-4-29(5-2)12-7-13-30(25(32)27-22-9-6-8-21(26)16-22)17-20-15-19-11-10-18(3)14-23(19)28-24(20)31/h6,8-11,14-16H,4-5,7,12-13,17H2,1-3H3,(H,27,32)(H,28,31)
InChIKeyZZZIMLKFJTZRPA-UHFFFAOYSA-N
XLogP5.42
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.07
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3185881) is 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCCN(Cc1cc2ccc(C)cc2[nH]c1=O)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is ZZZIMLKFJTZRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4OS/c1-4-29(5-2)12-7-13-30(25(32)27-22-9-6-8-21(26)16-22)17-20-15-19-11-10-18(3)14-23(19)28-24(20)31/h6,8-11,14-16H,4-5,7,12-13,17H2,1-3H3,(H,27,32)(H,28,31).
What are the key properties of 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 471.07 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3185881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).