1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea

C20H20BrClN4S — CID 100570576

IUPAC1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H20BrClN4S/c1-12-9-14(21)10-13(2)19(12)26-20(27)25-8-7-24-17-5-6-23-18-11-15(22)3-4-16(17)18/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H2,25,26,27)
InChIKeyRPLAOPPKQDRGMN-UHFFFAOYSA-N
MW463.83 g/mol
LogP5.67
Rot. Bonds5

About 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea

1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea (PubChem CID 100570576) has the molecular formula C20H20BrClN4S and a molecular weight of 463.83 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
PubChem CID100570576
Molecular FormulaC20H20BrClN4S
Molecular Weight463.83 g/mol
Exact Mass462.03
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
SMILESCc1cc(Br)cc(C)c1NC(=S)NCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C20H20BrClN4S/c1-12-9-14(21)10-13(2)19(12)26-20(27)25-8-7-24-17-5-6-23-18-11-15(22)3-4-16(17)18/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H2,25,26,27)
InChIKeyRPLAOPPKQDRGMN-UHFFFAOYSA-N
XLogP5.67
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.83
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570329
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
N'-(7-chloroquinolin-4-yl)-N-ethylethane-1,2-diamine
CID 44543907
4-acetamido-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]benzamide
CID 67991877
N-butyl-7-chloroquinolin-4-amine
CID 10037042
2-(2-acetamidophenyl)-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-2-oxoacetamide
CID 162671196
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641
4-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]benzamide
CID 42743599
7-chloro-N-[2-(6-methyl-3-pyridinyl)ethyl]quinolin-4-amine
CID 133354915
(E)-N,N'-bis(7-chloroquinolin-4-yl)but-2-ene-1,4-diamine
CID 18933493
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]acetamide
CID 100793127
3-[(7-chloroquinolin-4-yl)amino]-N-propylpropanamide
CID 61065277

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea (CID 100570576) is 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea is Cc1cc(Br)cc(C)c1NC(=S)NCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?
The InChIKey is RPLAOPPKQDRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN4S/c1-12-9-14(21)10-13(2)19(12)26-20(27)25-8-7-24-17-5-6-23-18-11-15(22)3-4-16(17)18/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)(H2,25,26,27).
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea?
1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea has a molecular weight of 463.83 g/mol, XLogP of 5.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea is sourced from PubChem (CID 100570576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).