1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

C18H24N4O3S — CID 9086959

IUPAC1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H24N4O3S/c1-12(11-25-3)19-18(26)21-20-17(24)10-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16H,10-11H2,1-3H3,(H,20,24)(H2,19,21,26)/t12-,16+/m1/s1
InChIKeyNJFGLIVVZWFZRB-WBMJQRKESA-N
MW376.48 g/mol
LogP1.48
Rot. Bonds5

About 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea

1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (PubChem CID 9086959) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
PubChem CID9086959
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@@H](C)NC(=S)NNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O
InChIInChI=1S/C18H24N4O3S/c1-12(11-25-3)19-18(26)21-20-17(24)10-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16H,10-11H2,1-3H3,(H,20,24)(H2,19,21,26)/t12-,16+/m1/s1
InChIKeyNJFGLIVVZWFZRB-WBMJQRKESA-N
XLogP1.48
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea with MolForge

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Related Compounds

N'-[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethylbenzohydrazide
CID 9088106
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-4-ethoxybenzohydrazide
CID 9086460
N'-[2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetyl]-5-chloro-2-methoxybenzohydrazide
CID 9085252
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(2-methylphenyl)acetamide
CID 8872295
N-[4-[1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]ethyl]phenyl]propanamide
CID 46441324
1-[(2S)-1-methoxypropan-2-yl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 9478780
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(1-adamantyl)acetamide
CID 26687467
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
[(1S,2R)-2-methoxycyclopentyl] 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]acetate
CID 99846179
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(1-ethyl-6-oxo-3-pyridinyl)acetamide
CID 60552472
1-[3-(3,4-dimethylphenyl)sulfanylpropanoylamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 8637676

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea (CID 9086959) is 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is COC[C@@H](C)NC(=S)NNC(=O)C[C@H]1c2ccccc2C=CN1C(C)=O.
What is the InChIKey of 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
The InChIKey is NJFGLIVVZWFZRB-WBMJQRKESA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12(11-25-3)19-18(26)21-20-17(24)10-16-15-7-5-4-6-14(15)8-9-22(16)13(2)23/h4-9,12,16H,10-11H2,1-3H3,(H,20,24)(H2,19,21,26)/t12-,16+/m1/s1.
What are the key properties of 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea?
1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea has a molecular weight of 376.48 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9086959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).