1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

C22H26N4OS — CID 1138259

IUPAC1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCc1cccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H26N4OS/c1-16-8-7-9-17-14-18(21(27)24-20(16)17)15-26(13-12-25(2)3)22(28)23-19-10-5-4-6-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyNOSKXRNBSZIHFQ-UHFFFAOYSA-N
MW394.54 g/mol
LogP3.60
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea

1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (PubChem CID 1138259) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
PubChem CID1138259
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea
SMILESCc1cccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c12
InChIInChI=1S/C22H26N4OS/c1-16-8-7-9-17-14-18(21(27)24-20(16)17)15-26(13-12-25(2)3)22(28)23-19-10-5-4-6-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyNOSKXRNBSZIHFQ-UHFFFAOYSA-N
XLogP3.60
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.60
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

4-methyl-N,6-diphenyl-2-sulfanyl-1,6-dihydropyrimidine-5-carboxamide
CID 2828593
N-(7-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-(2-m-tolyl-ethyl)-acetamide
CID 1453411
N-(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-(2-m-tolyl-ethyl)-acetamide
CID 1453546
N-(2,6-dimethylphenyl)-N'-[3-(4-phenylpiperazin-1-yl)propyl]urea
CID 15989491
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-(2-methylphenyl)urea
CID 138456905
3-Cyclohexyl-1-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 644647
1-Benzyl-3,3-dimethyl-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-urea
CID 645816
3-(2-Fluoro-phenyl)-1-(8-methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-1-(2-morpholin-4-yl-ethyl)-urea
CID 648009
1-(2-Dimethylamino-ethyl)-1-(6-ethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-phenyl-urea
CID 651257
1-(5,8-Dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-(4-fluoro-phenyl)-1-(2-pyrrolidin-1-yl-ethyl)-urea
CID 654873
N-(6-Methyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-N-phenethyl-acetamide
CID 858519
1-cyclopentyl-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 862685

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea (CID 1138259) is 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is Cc1cccc2cc(CN(CCN(C)C)C(=S)Nc3ccccc3)c(=O)[nH]c12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
The InChIKey is NOSKXRNBSZIHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-16-8-7-9-17-14-18(21(27)24-20(16)17)15-26(13-12-25(2)3)22(28)23-19-10-5-4-6-11-19/h4-11,14H,12-13,15H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea has a molecular weight of 394.54 g/mol, XLogP of 3.60, 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-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 1138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).