3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea

C23H29N5OS — CID 169196854

IUPAC3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccccn3)C(=S)NCCN(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H29N5OS/c1-16-11-18-13-19(22(29)26-21(18)12-17(16)2)14-28(15-20-7-5-6-8-24-20)23(30)25-9-10-27(3)4/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyFWZXAFJGCWLOCP-UHFFFAOYSA-N
MW423.59 g/mol
LogP2.98
Rot. Bonds7

About 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea

3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 169196854) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea
PubChem CID169196854
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea
SMILESCc1cc2cc(CN(Cc3ccccn3)C(=S)NCCN(C)C)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H29N5OS/c1-16-11-18-13-19(22(29)26-21(18)12-17(16)2)14-28(15-20-7-5-6-8-24-20)23(30)25-9-10-27(3)4/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,25,30)(H,26,29)
InChIKeyFWZXAFJGCWLOCP-UHFFFAOYSA-N
XLogP2.98
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172563
1-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 1136840
7-methyl-3-[[methyl(pyridin-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 56721286
3-benzyl-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171895
1-benzyl-3-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175582
3-[3-(diethylamino)propyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174024
N-[2-(dimethylamino)ethyl]-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331619
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(3-methoxypropyl)thiourea
CID 3171900
3-[3-(dimethylamino)propyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-phenylethyl)thiourea
CID 3184436
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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea (CID 169196854) is 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea is Cc1cc2cc(CN(Cc3ccccn3)C(=S)NCCN(C)C)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is FWZXAFJGCWLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c1-16-11-18-13-19(22(29)26-21(18)12-17(16)2)14-28(15-20-7-5-6-8-24-20)23(30)25-9-10-27(3)4/h5-8,11-13H,9-10,14-15H2,1-4H3,(H,25,30)(H,26,29).
What are the key properties of 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea?
3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 423.59 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 169196854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).