(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate

C15H19N3S — CID 1423393

IUPAC(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CCC)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H19N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h5,7-8H,4,6H2,1-3H3,(H3,16,17)
InChIKeyMYCZUQFTMIRCBT-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.79
Rot. Bonds3

About (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate

(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate (PubChem CID 1423393) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate
PubChem CID1423393
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CCC)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H19N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h5,7-8H,4,6H2,1-3H3,(H3,16,17)
InChIKeyMYCZUQFTMIRCBT-UHFFFAOYSA-N
XLogP3.79
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate?
The IUPAC name of (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate (CID 1423393) is (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate.
What is the SMILES notation for (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate?
The canonical SMILES for (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate is [H]/N=C(\N)Sc1c(CCC)c(C)nc2c(C)cccc12.
What is the InChIKey of (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate?
The InChIKey is MYCZUQFTMIRCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h5,7-8H,4,6H2,1-3H3,(H3,16,17).
What are the key properties of (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate?
(2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate has a molecular weight of 273.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3-propylquinolin-4-yl) carbamimidothioate is sourced from PubChem (CID 1423393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).