(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate

C15H17N3S — CID 611757

IUPAC(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H17N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17)
InChIKeyWTLANBVSNIKLQJ-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.57
Rot. Bonds3

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

(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate (PubChem CID 611757) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate.

Molecular Properties

Compound Name(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate
PubChem CID611757
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate
SMILES[H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12
InChIInChI=1S/C15H17N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17)
InChIKeyWTLANBVSNIKLQJ-UHFFFAOYSA-N
XLogP3.57
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate?
The IUPAC name of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate (CID 611757) is (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate.
What is the SMILES notation for (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate?
The canonical SMILES for (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate is [H]/N=C(\N)Sc1c(CC=C)c(C)nc2c(C)cccc12.
What is the InChIKey of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate?
The InChIKey is WTLANBVSNIKLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c1-4-6-11-10(3)18-13-9(2)7-5-8-12(13)14(11)19-15(16)17/h4-5,7-8H,1,6H2,2-3H3,(H3,16,17).
What are the key properties of (2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate?
(2,8-dimethyl-3-prop-2-enylquinolin-4-yl) carbamimidothioate has a molecular weight of 271.39 g/mol, XLogP of 3.57, 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-prop-2-enylquinolin-4-yl) carbamimidothioate is sourced from PubChem (CID 611757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).