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

C13H18N4OS — CID 8659375

IUPAC1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C13H18N4OS/c1-14-13(19)16-15-12(18)9-17-8-4-6-10-5-2-3-7-11(10)17/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,18)(H2,14,16,19)
InChIKeyQOGNUWIIQANSQB-UHFFFAOYSA-N
MW278.38 g/mol
LogP0.56
Rot. Bonds2

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

1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea (PubChem CID 8659375) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
PubChem CID8659375
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea
SMILESCNC(=S)NNC(=O)CN1CCCc2ccccc21
InChIInChI=1S/C13H18N4OS/c1-14-13(19)16-15-12(18)9-17-8-4-6-10-5-2-3-7-11(10)17/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,18)(H2,14,16,19)
InChIKeyQOGNUWIIQANSQB-UHFFFAOYSA-N
XLogP0.56
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.56
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
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]hexanehydrazide
CID 38707921
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-2-phenylacetohydrazide
CID 7923496
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-[[(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
2-(3,4-dihydro-2H-quinolin-1-yl)acetohydrazide
CID 2327118
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-ethylbenzohydrazide
CID 26853955
3-(4-chlorophenyl)-N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]propanehydrazide
CID 24554708
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]-4-fluorobenzohydrazide
CID 2323657
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 8659444
N'-[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]naphthalene-1-carbohydrazide
CID 26853974

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea?
The IUPAC name of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea (CID 8659375) is 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea?
The canonical SMILES for 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea is CNC(=S)NNC(=O)CN1CCCc2ccccc21.
What is the InChIKey of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea?
The InChIKey is QOGNUWIIQANSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c1-14-13(19)16-15-12(18)9-17-8-4-6-10-5-2-3-7-11(10)17/h2-3,5,7H,4,6,8-9H2,1H3,(H,15,18)(H2,14,16,19).
What are the key properties of 1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea?
1-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]-3-methylthiourea has a molecular weight of 278.38 g/mol, XLogP of 0.56, 2 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-methylthiourea is sourced from PubChem (CID 8659375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).