1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

C19H24N4OS — CID 112824597

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H24N4OS/c24-18(22-19-21-16-7-3-4-8-17(16)25-19)20-10-12-23-11-9-14-5-1-2-6-15(14)13-23/h1-2,5-6H,3-4,7-13H2,(H2,20,21,22,24)
InChIKeyJIOOLMBBRZBYJP-UHFFFAOYSA-N
MW356.50 g/mol
LogP3.20
Rot. Bonds4

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (PubChem CID 112824597) has the molecular formula C19H24N4OS and a molecular weight of 356.50 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
PubChem CID112824597
Molecular FormulaC19H24N4OS
Molecular Weight356.50 g/mol
Exact Mass356.17
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
SMILESO=C(NCCN1CCc2ccccc2C1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C19H24N4OS/c24-18(22-19-21-16-7-3-4-8-17(16)25-19)20-10-12-23-11-9-14-5-1-2-6-15(14)13-23/h1-2,5-6H,3-4,7-13H2,(H2,20,21,22,24)
InChIKeyJIOOLMBBRZBYJP-UHFFFAOYSA-N
XLogP3.20
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]urea
CID 51080161
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 50744738
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
1-[(4-methylphenyl)methyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 20966617
methyl 4-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-ylcarbamoylamino)ethyl]benzoate
CID 112825063
3-(benzylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 141421085
1-[(1-phenylpyrazol-4-yl)methyl]-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)urea
CID 112825128
N-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-2-(4-methylpiperazin-1-yl)acetamide
CID 30376724
2-phenylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2931402
1-[2-(3-chlorophenyl)ethyl]-3-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)urea
CID 108901473
2-chloro-N-[3-oxo-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)propyl]benzamide
CID 7948509

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea (CID 112824597) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is O=C(NCCN1CCc2ccccc2C1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
The InChIKey is JIOOLMBBRZBYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS/c24-18(22-19-21-16-7-3-4-8-17(16)25-19)20-10-12-23-11-9-14-5-1-2-6-15(14)13-23/h1-2,5-6H,3-4,7-13H2,(H2,20,21,22,24).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea has a molecular weight of 356.50 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 112824597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).