1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea

C19H26N4O2S — CID 43033635

IUPAC1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NN(C)C(=S)NCC(C)C
InChIInChI=1S/C19H26N4O2S/c1-13(2)12-20-19(26)22(4)21-18(25)11-17-16-8-6-5-7-15(16)9-10-23(17)14(3)24/h5-10,13,17H,11-12H2,1-4H3,(H,20,26)(H,21,25)
InChIKeyCUIZNKMWJZAWFJ-UHFFFAOYSA-N
MW374.51 g/mol
LogP2.44
Rot. Bonds4

About 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea

1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea (PubChem CID 43033635) has the molecular formula C19H26N4O2S and a molecular weight of 374.51 g/mol. Its IUPAC name is 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
PubChem CID43033635
Molecular FormulaC19H26N4O2S
Molecular Weight374.51 g/mol
Exact Mass374.18
IUPAC Name1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea
SMILESCC(=O)N1C=Cc2ccccc2C1CC(=O)NN(C)C(=S)NCC(C)C
InChIInChI=1S/C19H26N4O2S/c1-13(2)12-20-19(26)22(4)21-18(25)11-17-16-8-6-5-7-15(16)9-10-23(17)14(3)24/h5-10,13,17H,11-12H2,1-4H3,(H,20,26)(H,21,25)
InChIKeyCUIZNKMWJZAWFJ-UHFFFAOYSA-N
XLogP2.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 52.44
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea (CID 43033635) is 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea is CC(=O)N1C=Cc2ccccc2C1CC(=O)NN(C)C(=S)NCC(C)C.
What is the InChIKey of 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
The InChIKey is CUIZNKMWJZAWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S/c1-13(2)12-20-19(26)22(4)21-18(25)11-17-16-8-6-5-7-15(16)9-10-23(17)14(3)24/h5-10,13,17H,11-12H2,1-4H3,(H,20,26)(H,21,25).
What are the key properties of 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea?
1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea has a molecular weight of 374.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-1-methyl-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 43033635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).