1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea

C25H24ClN5S2 — CID 100570355

IUPAC1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
SMILESCc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H24ClN5S2/c1-16-5-10-21-20(14-16)23(15-17(2)30-21)27-12-13-29-25(32)31-22-4-3-11-28-24(22)33-19-8-6-18(26)7-9-19/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H2,29,31,32)
InChIKeyWLXBMLLZFWVWJP-UHFFFAOYSA-N
MW494.09 g/mol
LogP6.45
Rot. Bonds7

About 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea

1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea (PubChem CID 100570355) has the molecular formula C25H24ClN5S2 and a molecular weight of 494.09 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
PubChem CID100570355
Molecular FormulaC25H24ClN5S2
Molecular Weight494.09 g/mol
Exact Mass493.12
IUPAC Name1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea
SMILESCc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C25H24ClN5S2/c1-16-5-10-21-20(14-16)23(15-17(2)30-21)27-12-13-29-25(32)31-22-4-3-11-28-24(22)33-19-8-6-18(26)7-9-19/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H2,29,31,32)
InChIKeyWLXBMLLZFWVWJP-UHFFFAOYSA-N
XLogP6.45
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.09
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea (CID 100570355) is 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea is Cc1ccc2nc(C)cc(NCCNC(=S)Nc3cccnc3Sc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?
The InChIKey is WLXBMLLZFWVWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5S2/c1-16-5-10-21-20(14-16)23(15-17(2)30-21)27-12-13-29-25(32)31-22-4-3-11-28-24(22)33-19-8-6-18(26)7-9-19/h3-11,14-15H,12-13H2,1-2H3,(H,27,30)(H2,29,31,32).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea?
1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea has a molecular weight of 494.09 g/mol, XLogP of 6.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanyl-3-pyridinyl]-3-[2-[(2,6-dimethylquinolin-4-yl)amino]ethyl]thiourea is sourced from PubChem (CID 100570355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).