1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea

C20H21ClN4OS — CID 44544468

IUPAC1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H21ClN4OS/c1-26-16-6-4-15(5-7-16)25-20(27)24-11-2-10-22-18-9-12-23-19-13-14(21)3-8-17(18)19/h3-9,12-13H,2,10-11H2,1H3,(H,22,23)(H2,24,25,27)
InChIKeyAUKRPVQDZHJUGQ-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.69
Rot. Bonds7

About 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea

1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea (PubChem CID 44544468) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
PubChem CID44544468
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H21ClN4OS/c1-26-16-6-4-15(5-7-16)25-20(27)24-11-2-10-22-18-9-12-23-19-13-14(21)3-8-17(18)19/h3-9,12-13H,2,10-11H2,1H3,(H,22,23)(H2,24,25,27)
InChIKeyAUKRPVQDZHJUGQ-UHFFFAOYSA-N
XLogP4.69
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-[[3-[(7-chloroquinolin-4-yl)amino]propylamino]methyl]-4-methoxyphenol
CID 46222242
(E)-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66556004
(E)-N-[5-[(7-chloroquinolin-4-yl)amino]pentyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 71520943
7-chloro-N-(4-methoxyphenyl)quinolin-4-amine;ethane
CID 153341767
N'-(7-chloroquinolin-4-yl)-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]propane-1,3-diamine
CID 118728615
N,N'-bis(7-methoxyquinolin-4-yl)ethane-1,2-diamine
CID 118717457
5,7-dichloro-4-[3-[(4-methoxyphenyl)carbamothioylamino]propylamino]quinoline-2-carboxylic acid
CID 142635732
7-chloro-N-[3-[4-[(3,5-dimethoxyphenyl)methyl]pyrimidin-2-yl]propyl]quinolin-4-amine
CID 158372709
7-chloro-N-[5-[4-[(4-methoxyphenyl)methyl]-6-methylpyrimidin-2-yl]pentyl]quinolin-4-amine
CID 148561208
N-butyl-7-chloroquinolin-4-amine
CID 10037042
1-(4-bromo-2,6-dimethylphenyl)-3-[2-[(7-chloroquinolin-4-yl)amino]ethyl]thiourea
CID 100570576
N,N'-bis(7-chloroquinolin-4-yl)octane-1,8-diamine;hydrochloride
CID 44531641

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea (CID 44544468) is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is AUKRPVQDZHJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-26-16-6-4-15(5-7-16)25-20(27)24-11-2-10-22-18-9-12-23-19-13-14(21)3-8-17(18)19/h3-9,12-13H,2,10-11H2,1H3,(H,22,23)(H2,24,25,27).
What are the key properties of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea?
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 400.94 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 44544468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).