1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

C21H30N4O3S — CID 7108810

IUPAC1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)cc2c1
InChIInChI=1S/C21H30N4O3S/c1-24(2)8-9-25(21(29)22-13-18-5-4-10-28-18)14-16-11-15-12-17(27-3)6-7-19(15)23-20(16)26/h6-7,11-12,18H,4-5,8-10,13-14H2,1-3H3,(H,22,29)(H,23,26)/t18-/m1/s1
InChIKeyWXPSFKJKYGDNLP-GOSISDBHSA-N
MW418.56 g/mol
LogP1.95
Rot. Bonds8

About 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 7108810) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID7108810
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILESCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)cc2c1
InChIInChI=1S/C21H30N4O3S/c1-24(2)8-9-25(21(29)22-13-18-5-4-10-28-18)14-16-11-15-12-17(27-3)6-7-19(15)23-20(16)26/h6-7,11-12,18H,4-5,8-10,13-14H2,1-3H3,(H,22,29)(H,23,26)/t18-/m1/s1
InChIKeyWXPSFKJKYGDNLP-GOSISDBHSA-N
XLogP1.95
TPSA69.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173925
3-ethyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3172332
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(oxolan-2-ylmethyl)thiourea
CID 3172217
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40594644
1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3173854
1-[(6,7-dimethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 6551018
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
1-benzyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172144
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 1171823
1-[(4-fluorophenyl)methyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172235
1-[3-(dimethylamino)propyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40595328

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 7108810) is 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is COc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NC[C@H]3CCCO3)cc2c1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
The InChIKey is WXPSFKJKYGDNLP-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-24(2)8-9-25(21(29)22-13-18-5-4-10-28-18)14-16-11-15-12-17(27-3)6-7-19(15)23-20(16)26/h6-7,11-12,18H,4-5,8-10,13-14H2,1-3H3,(H,22,29)(H,23,26)/t18-/m1/s1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?
1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 418.56 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 7108810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).