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

C21H24ClN5S — CID 44544470

IUPAC1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C21H24ClN5S/c1-27(2)17-7-5-16(6-8-17)26-21(28)25-12-3-11-23-19-10-13-24-20-14-15(22)4-9-18(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)(H2,25,26,28)
InChIKeyGUKLVWMKPLWYPY-UHFFFAOYSA-N
MW413.98 g/mol
LogP4.74
Rot. Bonds7

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

1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 44544470) has the molecular formula C21H24ClN5S and a molecular weight of 413.98 g/mol. Its IUPAC name is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea
PubChem CID44544470
Molecular FormulaC21H24ClN5S
Molecular Weight413.98 g/mol
Exact Mass413.14
IUPAC Name1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C21H24ClN5S/c1-27(2)17-7-5-16(6-8-17)26-21(28)25-12-3-11-23-19-10-13-24-20-14-15(22)4-9-18(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)(H2,25,26,28)
InChIKeyGUKLVWMKPLWYPY-UHFFFAOYSA-N
XLogP4.74
TPSA52.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.98
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea?
The IUPAC name of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea (CID 44544470) is 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea?
The canonical SMILES for 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)NCCCNc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea?
The InChIKey is GUKLVWMKPLWYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5S/c1-27(2)17-7-5-16(6-8-17)26-21(28)25-12-3-11-23-19-10-13-24-20-14-15(22)4-9-18(19)20/h4-10,13-14H,3,11-12H2,1-2H3,(H,23,24)(H2,25,26,28).
What are the key properties of 1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea?
1-[3-[(7-chloroquinolin-4-yl)amino]propyl]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 413.98 g/mol, XLogP of 4.74, 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-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 44544470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).