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

C19H22N4OS — CID 8659384

IUPAC1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1
InChIInChI=1S/C19H22N4OS/c1-14-8-10-16(11-9-14)20-19(25)22-21-18(24)13-23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyRLHPFFKELYBSCQ-UHFFFAOYSA-N
MW354.48 g/mol
LogP2.77
Rot. Bonds3

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

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 8659384) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID8659384
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1
InChIInChI=1S/C19H22N4OS/c1-14-8-10-16(11-9-14)20-19(25)22-21-18(24)13-23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,21,24)(H2,20,22,25)
InChIKeyRLHPFFKELYBSCQ-UHFFFAOYSA-N
XLogP2.77
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.77
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-(3-chloro-4-methylphenyl)-3-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]thiourea
CID 8659432
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
CID 8659375
2-(2,3-dihydroindol-1-yl)-N-(4-methylphenyl)acetamide
CID 2402749
2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 26853830
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)sulfonylurea
CID 2330130
4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzoic acid
CID 28866702
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 2099393
N-[4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]phenyl]-2-methylpropanamide
CID 54817003
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 46657943
(3R)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanehydrazide
CID 8969590
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hexanehydrazide
CID 38707921

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea (CID 8659384) is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)CN2CCCc3ccccc32)cc1.
What is the InChIKey of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is RLHPFFKELYBSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-8-10-16(11-9-14)20-19(25)22-21-18(24)13-23-12-4-6-15-5-2-3-7-17(15)23/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 354.48 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 8659384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).