1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea

C19H24N3OS+ — CID 7345873

IUPAC1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea
SMILESCSc1ccc(NC(=O)NCC[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23N3OS/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23)/p+1
InChIKeyYJFVNNCYAHNNJN-UHFFFAOYSA-O
MW342.49 g/mol
LogP2.17
Rot. Bonds5

About 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea

1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea (PubChem CID 7345873) has the molecular formula C19H24N3OS+ and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea
PubChem CID7345873
Molecular FormulaC19H24N3OS+
Molecular Weight342.49 g/mol
Exact Mass342.16
IUPAC Name1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea
SMILESCSc1ccc(NC(=O)NCC[NH+]2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H23N3OS/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23)/p+1
InChIKeyYJFVNNCYAHNNJN-UHFFFAOYSA-O
XLogP2.17
TPSA45.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-acetamidophenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897342
1-(2-methoxyethyl)-3-(4-methylsulfanylphenyl)urea
CID 47033133
1-(4-methylsulfanylphenyl)-3-pentylurea
CID 21064485
N-(4-tert-butylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 8897181
ethyl 4-[(4-methylsulfanylphenyl)carbamoylamino]butanoate
CID 3705262
1-(4,4-diethoxybutyl)-3-(4-methylsulfanylphenyl)urea
CID 3808672
1-(3,4-dimethylphenyl)-3-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propan-1-one chloride
CID 110176959
1-ethyl-3-[4-[4-(ethylcarbamoylamino)phenyl]sulfanylphenyl]urea
CID 27276347
(2S)-N-(4-methylphenyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)propanamide
CID 2399044
N-[(4-methylsulfanylphenyl)carbamoyl]-3-oxo-3-phenylpropanamide
CID 21045481
2-(3,4-dihydro-2H-quinolin-1-yl)-N-(4-methylsulfanylphenyl)acetamide
CID 46657943
2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea?
The IUPAC name of 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea (CID 7345873) is 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea.
What is the SMILES notation for 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea?
The canonical SMILES for 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea is CSc1ccc(NC(=O)NCC[NH+]2CCc3ccccc3C2)cc1.
What is the InChIKey of 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea?
The InChIKey is YJFVNNCYAHNNJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23N3OS/c1-24-18-8-6-17(7-9-18)21-19(23)20-11-13-22-12-10-15-4-2-3-5-16(15)14-22/h2-9H,10-14H2,1H3,(H2,20,21,23)/p+1.
What are the key properties of 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea?
1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea has a molecular weight of 342.49 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfanylphenyl)-3-[2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]urea is sourced from PubChem (CID 7345873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).