1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea

C21H23FN4S — CID 138692333

IUPAC1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C21H23FN4S/c1-25(2)12-13-26(15-16-6-8-18(22)9-7-16)21(27)24-20-5-3-4-17-14-23-11-10-19(17)20/h3-11,14H,12-13,15H2,1-2H3,(H,24,27)
InChIKeyDRGQRQMYDVXLLO-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.13
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea

1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea (PubChem CID 138692333) has the molecular formula C21H23FN4S and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea
PubChem CID138692333
Molecular FormulaC21H23FN4S
Molecular Weight382.51 g/mol
Exact Mass382.16
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea
SMILESCN(C)CCN(Cc1ccc(F)cc1)C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C21H23FN4S/c1-25(2)12-13-26(15-16-6-8-18(22)9-7-16)21(27)24-20-5-3-4-17-14-23-11-10-19(17)20/h3-11,14H,12-13,15H2,1-2H3,(H,24,27)
InChIKeyDRGQRQMYDVXLLO-UHFFFAOYSA-N
XLogP4.13
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea (CID 138692333) is 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea is CN(C)CCN(Cc1ccc(F)cc1)C(=S)Nc1cccc2cnccc12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea?
The InChIKey is DRGQRQMYDVXLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4S/c1-25(2)12-13-26(15-16-6-8-18(22)9-7-16)21(27)24-20-5-3-4-17-14-23-11-10-19(17)20/h3-11,14H,12-13,15H2,1-2H3,(H,24,27).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea?
1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea has a molecular weight of 382.51 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-3-isoquinolin-5-ylthiourea is sourced from PubChem (CID 138692333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).