1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea

C27H28ClN5OS — CID 44613084

IUPAC1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
SMILESCCN(CCNC(=S)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C27H28ClN5OS/c1-2-33(15-14-30-27(35)32-21-6-4-3-5-7-21)18-19-16-22(9-11-26(19)34)31-24-12-13-29-25-17-20(28)8-10-23(24)25/h3-13,16-17,34H,2,14-15,18H2,1H3,(H,29,31)(H2,30,32,35)
InChIKeyRLLMVIXWAAPCMT-UHFFFAOYSA-N
MW506.08 g/mol
LogP6.15
Rot. Bonds9

About 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea

1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea (PubChem CID 44613084) has the molecular formula C27H28ClN5OS and a molecular weight of 506.08 g/mol. Its IUPAC name is 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
PubChem CID44613084
Molecular FormulaC27H28ClN5OS
Molecular Weight506.08 g/mol
Exact Mass505.17
IUPAC Name1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea
SMILESCCN(CCNC(=S)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O
InChIInChI=1S/C27H28ClN5OS/c1-2-33(15-14-30-27(35)32-21-6-4-3-5-7-21)18-19-16-22(9-11-26(19)34)31-24-12-13-29-25-17-20(28)8-10-23(24)25/h3-13,16-17,34H,2,14-15,18H2,1H3,(H,29,31)(H2,30,32,35)
InChIKeyRLLMVIXWAAPCMT-UHFFFAOYSA-N
XLogP6.15
TPSA72.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.08
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylurea
CID 44613083
7-chloro-N-[3-(diethylaminomethyl)-4-methylphenyl]quinolin-4-amine
CID 24774700
4-[(7-chloroquinolin-4-yl)amino]-2-[(hexylamino)methyl]phenol
CID 135358665
4-[(7-chloroquinolin-4-yl)amino]-2-[(propan-2-ylamino)methyl]phenol;hydrochloride
CID 44537303
7-chloro-N-[3-(diethylaminomethyl)-4-morpholin-4-ylphenyl]quinolin-4-amine
CID 71717162
2-(4-chlorophenyl)sulfanyl-4-[(7-chloroquinolin-4-yl)amino]-6-(diethylaminomethyl)phenol
CID 547239
4-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl]-N,N-diethylpiperazine-1-carboxamide;dihydrochloride
CID 3061378
4-N-[4-[(7-chloroquinolin-4-yl)amino]phenyl]-6-N-[2-(diethylamino)ethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 51041051
4-[(7-chloroquinolin-4-yl)amino]-2-(pyrrolidin-1-ylmethyl)phenol;hydron;dichloride
CID 91981319
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-(4-methoxyphenyl)thiourea
CID 44544468
3-[(7-chloroquinolin-4-yl)amino]phenol
CID 15654508
4-[(7-chloroquinolin-4-yl)amino]naphthalen-1-ol
CID 629366

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea (CID 44613084) is 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea is CCN(CCNC(=S)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O.
What is the InChIKey of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea?
The InChIKey is RLLMVIXWAAPCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5OS/c1-2-33(15-14-30-27(35)32-21-6-4-3-5-7-21)18-19-16-22(9-11-26(19)34)31-24-12-13-29-25-17-20(28)8-10-23(24)25/h3-13,16-17,34H,2,14-15,18H2,1H3,(H,29,31)(H2,30,32,35).
What are the key properties of 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea?
1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea has a molecular weight of 506.08 g/mol, XLogP of 6.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(7-chloroquinolin-4-yl)amino]-2-hydroxyphenyl]methyl-ethylamino]ethyl]-3-phenylthiourea is sourced from PubChem (CID 44613084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).