1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

C20H20BrN3OS — CID 16814996

IUPAC1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3cccc(Br)c3)c(=O)[nH]c2c1C
InChIInChI=1S/C20H20BrN3OS/c1-12-6-7-14-10-15(19(25)24-18(14)13(12)2)8-9-22-20(26)23-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyTWHBXHMVMUQVCG-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.44
Rot. Bonds4

About 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea

1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (PubChem CID 16814996) has the molecular formula C20H20BrN3OS and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
PubChem CID16814996
Molecular FormulaC20H20BrN3OS
Molecular Weight430.37 g/mol
Exact Mass429.05
IUPAC Name1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
SMILESCc1ccc2cc(CCNC(=S)Nc3cccc(Br)c3)c(=O)[nH]c2c1C
InChIInChI=1S/C20H20BrN3OS/c1-12-6-7-14-10-15(19(25)24-18(14)13(12)2)8-9-22-20(26)23-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9H2,1-2H3,(H,24,25)(H2,22,23,26)
InChIKeyTWHBXHMVMUQVCG-UHFFFAOYSA-N
XLogP4.44
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7137004
1-(3,4-dimethoxyphenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136994
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methylthiourea
CID 7136969
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 7137007
1-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-phenylurea
CID 110326210
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-2-methylbenzamide
CID 4097912
2-(4-chlorophenyl)-N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]acetamide
CID 110326206
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiophene-2-carboxamide
CID 12006147
N-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-methoxybenzamide
CID 16814032
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136945
1-[2-(7-methyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(4-methylphenyl)thiourea
CID 7136867
1-(4-chlorophenyl)-3-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea
CID 7136962

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea (CID 16814996) is 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is Cc1ccc2cc(CCNC(=S)Nc3cccc(Br)c3)c(=O)[nH]c2c1C.
What is the InChIKey of 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
The InChIKey is TWHBXHMVMUQVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3OS/c1-12-6-7-14-10-15(19(25)24-18(14)13(12)2)8-9-22-20(26)23-17-5-3-4-16(21)11-17/h3-7,10-11H,8-9H2,1-2H3,(H,24,25)(H2,22,23,26).
What are the key properties of 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea?
1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea has a molecular weight of 430.37 g/mol, XLogP of 4.44, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-[2-(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]thiourea is sourced from PubChem (CID 16814996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).