(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea

C12H15N3OS — CID 169358514

IUPAC(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea
SMILESCC1(C)NC(=O)Cc2cc(NC(N)=S)ccc21
InChIInChI=1S/C12H15N3OS/c1-12(2)9-4-3-8(14-11(13)17)5-7(9)6-10(16)15-12/h3-5H,6H2,1-2H3,(H,15,16)(H3,13,14,17)
InChIKeyKTYJUTSYPYBVOT-UHFFFAOYSA-N
MW249.34 g/mol
LogP1.25
Rot. Bonds1

About (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea

(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea (PubChem CID 169358514) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea.

Molecular Properties

Compound Name(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea
PubChem CID169358514
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea
SMILESCC1(C)NC(=O)Cc2cc(NC(N)=S)ccc21
InChIInChI=1S/C12H15N3OS/c1-12(2)9-4-3-8(14-11(13)17)5-7(9)6-10(16)15-12/h3-5H,6H2,1-2H3,(H,15,16)(H3,13,14,17)
InChIKeyKTYJUTSYPYBVOT-UHFFFAOYSA-N
XLogP1.25
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(furan-2-yl)-1,1-dimethyl-2,4-dihydroisoquinolin-3-one
CID 168527165
(1,3,3-trimethyl-2-oxoindol-5-yl)thiourea
CID 169359637
methyl N-cyano-N'-(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)carbamimidothioate
CID 169363095
(7-methyl-9H-fluoren-2-yl)thiourea;bis(pentane)
CID 143631346
(1-ethyl-3,3-dimethyl-2-oxoindol-5-yl)thiourea
CID 169359553
1-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-dihydroindol-5-yl)urea
CID 30375542
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide
CID 119281522
2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-7-ylthiourea
CID 169358275
(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)thiourea
CID 169358597
(2R)-2-amino-N-(2-oxo-1,3-dihydroindol-5-yl)propanamide;hydrochloride
CID 119281521
1-(4-methylphenyl)-3-(2-oxo-1,3-dihydroindol-6-yl)urea
CID 165032229
(3-methoxy-4-sulfamoylphenyl)thiourea
CID 169359137

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea?
The IUPAC name of (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea (CID 169358514) is (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea.
What is the SMILES notation for (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea?
The canonical SMILES for (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea is CC1(C)NC(=O)Cc2cc(NC(N)=S)ccc21.
What is the InChIKey of (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea?
The InChIKey is KTYJUTSYPYBVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-12(2)9-4-3-8(14-11(13)17)5-7(9)6-10(16)15-12/h3-5H,6H2,1-2H3,(H,15,16)(H3,13,14,17).
What are the key properties of (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea?
(1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.25, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethyl-3-oxo-2,4-dihydroisoquinolin-6-yl)thiourea is sourced from PubChem (CID 169358514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).