1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

C19H28N4OS — CID 3172507

IUPAC1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCN(C)C)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C19H28N4OS/c1-6-20-19(25)23(10-9-22(4)5)12-16-11-15-8-7-13(2)14(3)17(15)21-18(16)24/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,25)(H,21,24)
InChIKeyNXVAWHXFFKFMKZ-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea

1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (PubChem CID 3172507) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
PubChem CID3172507
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
SMILESCCNC(=S)N(CCN(C)C)Cc1cc2ccc(C)c(C)c2[nH]c1=O
InChIInChI=1S/C19H28N4OS/c1-6-20-19(25)23(10-9-22(4)5)12-16-11-15-8-7-13(2)14(3)17(15)21-18(16)24/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,25)(H,21,24)
InChIKeyNXVAWHXFFKFMKZ-UHFFFAOYSA-N
XLogP2.40
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3172519
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172510
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108325
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172701
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108902
3-[3-(dimethylamino)propyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3171132
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1467563

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea (CID 3172507) is 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is CCNC(=S)N(CCN(C)C)Cc1cc2ccc(C)c(C)c2[nH]c1=O.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
The InChIKey is NXVAWHXFFKFMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-6-20-19(25)23(10-9-22(4)5)12-16-11-15-8-7-13(2)14(3)17(15)21-18(16)24/h7-8,11H,6,9-10,12H2,1-5H3,(H,20,25)(H,21,24).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea has a molecular weight of 360.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea is sourced from PubChem (CID 3172507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).