3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

C26H35N5OS — CID 3171734

IUPAC3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C26H35N5OS/c1-5-30(6-2)14-8-13-28-26(33)31(17-21-9-7-12-27-16-21)18-22-15-23-19(3)10-11-20(4)24(23)29-25(22)32/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyIJJWKDFRQAWAOD-UHFFFAOYSA-N
MW465.67 g/mol
LogP4.15
Rot. Bonds10

About 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea

3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 3171734) has the molecular formula C26H35N5OS and a molecular weight of 465.67 g/mol. Its IUPAC name is 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
PubChem CID3171734
Molecular FormulaC26H35N5OS
Molecular Weight465.67 g/mol
Exact Mass465.26
IUPAC Name3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
SMILESCCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C26H35N5OS/c1-5-30(6-2)14-8-13-28-26(33)31(17-21-9-7-12-27-16-21)18-22-15-23-19(3)10-11-20(4)24(23)29-25(22)32/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyIJJWKDFRQAWAOD-UHFFFAOYSA-N
XLogP4.15
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 54.15
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'}

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Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732
1-benzyl-3-[3-(diethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171069
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 1136706
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3257613
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3169354
N-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3,5-dimethoxy-N-(pyridin-3-ylmethyl)benzamide
CID 1458783
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171433
3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3175631
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
CID 3171834
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172765
1-[2-(diethylamino)ethyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-ethylphenyl)thiourea
CID 3177018

Frequently Asked Questions

What is the IUPAC name of 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea (CID 3171734) is 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is CCN(CC)CCCNC(=S)N(Cc1cccnc1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is IJJWKDFRQAWAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5OS/c1-5-30(6-2)14-8-13-28-26(33)31(17-21-9-7-12-27-16-21)18-22-15-23-19(3)10-11-20(4)24(23)29-25(22)32/h7,9-12,15-16H,5-6,8,13-14,17-18H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea?
3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 465.67 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(diethylamino)propyl]-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 3171734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).