1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea

C19H21ClN4OS — CID 8659432

IUPAC1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C19H21ClN4OS/c1-13-8-9-15(11-16(13)20)21-19(26)23-22-18(25)12-24-10-4-6-14-5-2-3-7-17(14)24/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyUEHVPHPMEYOWJD-UHFFFAOYSA-N
MW388.92 g/mol
LogP3.42
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea

1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea (PubChem CID 8659432) has the molecular formula C19H21ClN4OS and a molecular weight of 388.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea
PubChem CID8659432
Molecular FormulaC19H21ClN4OS
Molecular Weight388.92 g/mol
Exact Mass388.11
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1Cl
InChIInChI=1S/C19H21ClN4OS/c1-13-8-9-15(11-16(13)20)21-19(26)23-22-18(25)12-24-10-4-6-14-5-2-3-7-17(14)24/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,22,25)(H2,21,23,26)
InChIKeyUEHVPHPMEYOWJD-UHFFFAOYSA-N
XLogP3.42
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8659384
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 2099393
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
CID 8659375
2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 26853830
N-(2-chloro-4,6-dimethylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8686364
N-(3-chloro-4-methylphenyl)-3-(2,3-dihydroindol-1-yl)propanamide
CID 109034837
N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 8686621
2-(2,4-dichlorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]acetohydrazide
CID 7923511
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
2-chloro-N-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 7923476
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8659450
(3R)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanehydrazide
CID 8969590

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea (CID 8659432) is 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea is Cc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea?
The InChIKey is UEHVPHPMEYOWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS/c1-13-8-9-15(11-16(13)20)21-19(26)23-22-18(25)12-24-10-4-6-14-5-2-3-7-17(14)24/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea?
1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea has a molecular weight of 388.92 g/mol, XLogP of 3.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8659432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).