1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea

C18H18N4OS — CID 175010049

IUPAC1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
SMILESCC(=O)N1CCC(=NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18N4OS/c1-13(23)22-12-11-16(15-9-5-6-10-17(15)22)20-21-18(24)19-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,19,21,24)
InChIKeyLVBNKNONTJLWOO-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.13
Rot. Bonds2

About 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea

1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea (PubChem CID 175010049) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
PubChem CID175010049
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea
SMILESCC(=O)N1CCC(=NNC(=S)Nc2ccccc2)c2ccccc21
InChIInChI=1S/C18H18N4OS/c1-13(23)22-12-11-16(15-9-5-6-10-17(15)22)20-21-18(24)19-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,19,21,24)
InChIKeyLVBNKNONTJLWOO-UHFFFAOYSA-N
XLogP3.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxyimino-N-phenyl-2,3-dihydroquinoline-1-carboxamide
CID 77033686
1-(3-hydroxyimino-2H-indol-1-yl)ethanone
CID 71820179
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
[(Z)-(1-phenyl-2,3-dihydroquinolin-4-ylidene)amino]thiourea
CID 102009918
1-(3-hydrazinylidene-2H-indol-1-yl)ethanone
CID 85441037
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
(3S,5R)-N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-3,5-dimethylpiperazine-1-carbothioamide
CID 126555664
N-[(Z)-(1-acetyl-2,3-dihydro-1,5-naphthyridin-4-ylidene)amino]-4-pyridin-4-ylpiperazine-1-carbothioamide
CID 126555923
1-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-3-pyridin-3-ylthiourea
CID 6512939
1-acetyl-2H-indol-3-one
CID 538819
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-chlorophenyl)thiourea
CID 2727568
methyl 1-[(4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]piperidine-4-carboxylate
CID 19162436

Frequently Asked Questions

What is the IUPAC name of 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea?
The IUPAC name of 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea (CID 175010049) is 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea.
What is the SMILES notation for 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea?
The canonical SMILES for 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea is CC(=O)N1CCC(=NNC(=S)Nc2ccccc2)c2ccccc21.
What is the InChIKey of 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea?
The InChIKey is LVBNKNONTJLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-13(23)22-12-11-16(15-9-5-6-10-17(15)22)20-21-18(24)19-14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H2,19,21,24).
What are the key properties of 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea?
1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea has a molecular weight of 338.44 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-acetyl-2,3-dihydroquinolin-4-ylidene)amino]-3-phenylthiourea is sourced from PubChem (CID 175010049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).