3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea

C20H29N4O2S+ — CID 7108025

IUPAC3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C20H28N4O2S/c1-3-21-20(27)24(7-6-23-8-10-26-11-9-23)14-17-13-16-5-4-15(2)12-18(16)22-19(17)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,27)(H,22,25)/p+1
InChIKeyVXBGKFPVHDNRHN-UHFFFAOYSA-O
MW389.55 g/mol
LogP0.45
Rot. Bonds6

About 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea

3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea (PubChem CID 7108025) has the molecular formula C20H29N4O2S+ and a molecular weight of 389.55 g/mol. Its IUPAC name is 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
PubChem CID7108025
Molecular FormulaC20H29N4O2S+
Molecular Weight389.55 g/mol
Exact Mass389.20
IUPAC Name3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
SMILESCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C20H28N4O2S/c1-3-21-20(27)24(7-6-23-8-10-26-11-9-23)14-17-13-16-5-4-15(2)12-18(16)22-19(17)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,27)(H,22,25)/p+1
InChIKeyVXBGKFPVHDNRHN-UHFFFAOYSA-O
XLogP0.45
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970094
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108030
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108325
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970093
1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 6970121
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3169728
3-ethyl-1-[2-(3-methylphenyl)ethyl]-1-[(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3176007
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7116737
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
1-(3-hydroxypropyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3169369

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The IUPAC name of 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea (CID 7108025) is 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea.
What is the SMILES notation for 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The canonical SMILES for 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea is CCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
The InChIKey is VXBGKFPVHDNRHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H28N4O2S/c1-3-21-20(27)24(7-6-23-8-10-26-11-9-23)14-17-13-16-5-4-15(2)12-18(16)22-19(17)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,27)(H,22,25)/p+1.
What are the key properties of 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea?
3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea has a molecular weight of 389.55 g/mol, XLogP of 0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea is sourced from PubChem (CID 7108025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).