1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea

C14H15N3S — CID 2375646

IUPAC1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C14H15N3S/c1-10(2)8-16-14(18)17-13-5-3-4-11-9-15-7-6-12(11)13/h3-7,9H,1,8H2,2H3,(H2,16,17,18)
InChIKeyXDMZXVDNAGXBPE-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.10
Rot. Bonds3

About 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea

1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea (PubChem CID 2375646) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea.

Molecular Properties

Compound Name1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea
PubChem CID2375646
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea
SMILESC=C(C)CNC(=S)Nc1cccc2cnccc12
InChIInChI=1S/C14H15N3S/c1-10(2)8-16-14(18)17-13-5-3-4-11-9-15-7-6-12(11)13/h3-7,9H,1,8H2,2H3,(H2,16,17,18)
InChIKeyXDMZXVDNAGXBPE-UHFFFAOYSA-N
XLogP3.10
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea?
The IUPAC name of 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea (CID 2375646) is 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea.
What is the SMILES notation for 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea?
The canonical SMILES for 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea is C=C(C)CNC(=S)Nc1cccc2cnccc12.
What is the InChIKey of 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea?
The InChIKey is XDMZXVDNAGXBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c1-10(2)8-16-14(18)17-13-5-3-4-11-9-15-7-6-12(11)13/h3-7,9H,1,8H2,2H3,(H2,16,17,18).
What are the key properties of 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea?
1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea has a molecular weight of 257.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-5-yl-3-(2-methylprop-2-enyl)thiourea is sourced from PubChem (CID 2375646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).