(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea

C13H17N3S — CID 15272833

IUPAC(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea
SMILESCCC1(C)Cc2ccccc2C(NC(N)=S)=N1
InChIInChI=1S/C13H17N3S/c1-3-13(2)8-9-6-4-5-7-10(9)11(16-13)15-12(14)17/h4-7H,3,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyVCSPZYMJDBXISS-UHFFFAOYSA-N
MW247.37 g/mol
LogP1.99
Rot. Bonds1

About (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea

(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea (PubChem CID 15272833) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea.

Molecular Properties

Compound Name(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea
PubChem CID15272833
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea
SMILESCCC1(C)Cc2ccccc2C(NC(N)=S)=N1
InChIInChI=1S/C13H17N3S/c1-3-13(2)8-9-6-4-5-7-10(9)11(16-13)15-12(14)17/h4-7H,3,8H2,1-2H3,(H3,14,15,16,17)
InChIKeyVCSPZYMJDBXISS-UHFFFAOYSA-N
XLogP1.99
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea?
The IUPAC name of (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea (CID 15272833) is (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea.
What is the SMILES notation for (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea?
The canonical SMILES for (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea is CCC1(C)Cc2ccccc2C(NC(N)=S)=N1.
What is the InChIKey of (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea?
The InChIKey is VCSPZYMJDBXISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-3-13(2)8-9-6-4-5-7-10(9)11(16-13)15-12(14)17/h4-7H,3,8H2,1-2H3,(H3,14,15,16,17).
What are the key properties of (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea?
(3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea has a molecular weight of 247.37 g/mol, XLogP of 1.99, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-3-methyl-4H-isoquinolin-1-yl)thiourea is sourced from PubChem (CID 15272833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).