(6-methylisoquinolin-5-yl)sulfanylurea

C11H11N3OS — CID 174380938

IUPAC(6-methylisoquinolin-5-yl)sulfanylurea
SMILESCc1ccc2cnccc2c1SNC(N)=O
InChIInChI=1S/C11H11N3OS/c1-7-2-3-8-6-13-5-4-9(8)10(7)16-14-11(12)15/h2-6H,1H3,(H3,12,14,15)
InChIKeyOSHPQQSOSQBDJM-UHFFFAOYSA-N
MW233.30 g/mol
LogP2.22
Rot. Bonds2

About (6-methylisoquinolin-5-yl)sulfanylurea

(6-methylisoquinolin-5-yl)sulfanylurea (PubChem CID 174380938) has the molecular formula C11H11N3OS and a molecular weight of 233.30 g/mol. Its IUPAC name is (6-methylisoquinolin-5-yl)sulfanylurea.

Molecular Properties

Compound Name(6-methylisoquinolin-5-yl)sulfanylurea
PubChem CID174380938
Molecular FormulaC11H11N3OS
Molecular Weight233.30 g/mol
Exact Mass233.06
IUPAC Name(6-methylisoquinolin-5-yl)sulfanylurea
SMILESCc1ccc2cnccc2c1SNC(N)=O
InChIInChI=1S/C11H11N3OS/c1-7-2-3-8-6-13-5-4-9(8)10(7)16-14-11(12)15/h2-6H,1H3,(H3,12,14,15)
InChIKeyOSHPQQSOSQBDJM-UHFFFAOYSA-N
XLogP2.22
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.30
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(Methylamino)ethyl)-5-isoquinolinesulfonamide
CID 3540
N-(2-Aminoethyl)isoquinoline-5-sulfonamide
CID 3544
N-(2-((Aminoiminomethyl)amino)ethyl)-5-isoquinolinesulfonamide
CID 3546
N-(2-Aminoethyl)isoquinoline-5-sulfonamide hydrochloride
CID 3088099
Isoquinoline-5-sulfonamide
CID 9837177
N-methylisoquinoline-5-sulfonamide
CID 13135510
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
N-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
CID 14416534
2,4,5-Trimethyl-N-pyridin-3-ylmethyl-benzenesulfonamide
CID 801306
7-Methylisoquinoline
CID 104669
6-Methylisoquinoline
CID 640959
2-[Isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
CID 61348594

Frequently Asked Questions

What is the IUPAC name of (6-methylisoquinolin-5-yl)sulfanylurea?
The IUPAC name of (6-methylisoquinolin-5-yl)sulfanylurea (CID 174380938) is (6-methylisoquinolin-5-yl)sulfanylurea.
What is the SMILES notation for (6-methylisoquinolin-5-yl)sulfanylurea?
The canonical SMILES for (6-methylisoquinolin-5-yl)sulfanylurea is Cc1ccc2cnccc2c1SNC(N)=O.
What is the InChIKey of (6-methylisoquinolin-5-yl)sulfanylurea?
The InChIKey is OSHPQQSOSQBDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3OS/c1-7-2-3-8-6-13-5-4-9(8)10(7)16-14-11(12)15/h2-6H,1H3,(H3,12,14,15).
What are the key properties of (6-methylisoquinolin-5-yl)sulfanylurea?
(6-methylisoquinolin-5-yl)sulfanylurea has a molecular weight of 233.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylisoquinolin-5-yl)sulfanylurea is sourced from PubChem (CID 174380938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).