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

C23H37N5O2S — CID 3174091

IUPAC1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN(C)C
InChIInChI=1S/C23H37N5O2S/c1-6-27(7-2)13-14-28(23(31)24-11-8-12-26(3)4)17-19-15-18-9-10-20(30-5)16-21(18)25-22(19)29/h9-10,15-16H,6-8,11-14,17H2,1-5H3,(H,24,31)(H,25,29)
InChIKeyAGFXKNLMOIXYHF-UHFFFAOYSA-N
MW447.65 g/mol
LogP2.51
Rot. Bonds12

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

1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (PubChem CID 3174091) has the molecular formula C23H37N5O2S and a molecular weight of 447.65 g/mol. Its IUPAC name is 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.

Molecular Properties

Compound Name1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
PubChem CID3174091
Molecular FormulaC23H37N5O2S
Molecular Weight447.65 g/mol
Exact Mass447.27
IUPAC Name1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
SMILESCCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN(C)C
InChIInChI=1S/C23H37N5O2S/c1-6-27(7-2)13-14-28(23(31)24-11-8-12-26(3)4)17-19-15-18-9-10-20(30-5)16-21(18)25-22(19)29/h9-10,15-16H,6-8,11-14,17H2,1-5H3,(H,24,31)(H,25,29)
InChIKeyAGFXKNLMOIXYHF-UHFFFAOYSA-N
XLogP2.51
TPSA63.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.65
LogP ≤ 52.51
H-Bond Donors ≤ 52
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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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172616
1-[2-(diethylamino)ethyl]-3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174084
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3185827
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
3-butyl-1-(3-hydroxypropyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172184
3-[3-(diethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40593299
3-[3-(diethylamino)propyl]-1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172573
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173869
3-[3-(dimethylamino)propyl]-1-[(4-methoxyphenyl)methyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175881
3-butyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3172192
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172236
1-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[(1S)-1-phenylethyl]thiourea
CID 40602230

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The IUPAC name of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea (CID 3174091) is 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea.
What is the SMILES notation for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The canonical SMILES for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is CCN(CC)CCN(Cc1cc2ccc(OC)cc2[nH]c1=O)C(=S)NCCCN(C)C.
What is the InChIKey of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
The InChIKey is AGFXKNLMOIXYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O2S/c1-6-27(7-2)13-14-28(23(31)24-11-8-12-26(3)4)17-19-15-18-9-10-20(30-5)16-21(18)25-22(19)29/h9-10,15-16H,6-8,11-14,17H2,1-5H3,(H,24,31)(H,25,29).
What are the key properties of 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea?
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea has a molecular weight of 447.65 g/mol, XLogP of 2.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea is sourced from PubChem (CID 3174091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).