[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea

C10H10ClFN4S — CID 151112825

IUPAC[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCN(F)c2c(Cl)cccc21
InChIInChI=1S/C10H10ClFN4S/c11-7-3-1-2-6-8(14-15-10(13)17)4-5-16(12)9(6)7/h1-3H,4-5H2,(H3,13,15,17)
InChIKeyMQMWVHQBCUMSKL-UHFFFAOYSA-N
MW272.74 g/mol
LogP1.97
Rot. Bonds1

About [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea

[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea (PubChem CID 151112825) has the molecular formula C10H10ClFN4S and a molecular weight of 272.74 g/mol. Its IUPAC name is [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea
PubChem CID151112825
Molecular FormulaC10H10ClFN4S
Molecular Weight272.74 g/mol
Exact Mass272.03
IUPAC Name[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCN(F)c2c(Cl)cccc21
InChIInChI=1S/C10H10ClFN4S/c11-7-3-1-2-6-8(14-15-10(13)17)4-5-16(12)9(6)7/h1-3H,4-5H2,(H3,13,15,17)
InChIKeyMQMWVHQBCUMSKL-UHFFFAOYSA-N
XLogP1.97
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea?
The IUPAC name of [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea (CID 151112825) is [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea.
What is the SMILES notation for [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea?
The canonical SMILES for [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea is NC(=S)NN=C1CCN(F)c2c(Cl)cccc21.
What is the InChIKey of [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea?
The InChIKey is MQMWVHQBCUMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN4S/c11-7-3-1-2-6-8(14-15-10(13)17)4-5-16(12)9(6)7/h1-3H,4-5H2,(H3,13,15,17).
What are the key properties of [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea?
[(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea has a molecular weight of 272.74 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8-chloro-1-fluoro-2,3-dihydroquinolin-4-ylidene)amino]thiourea is sourced from PubChem (CID 151112825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).