1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea

C16H20N4O2S — CID 51080085

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)Nc1nccs1
InChIInChI=1S/C16H20N4O2S/c21-14(9-18-15(22)19-16-17-6-8-23-16)11-20-7-5-12-3-1-2-4-13(12)10-20/h1-4,6,8,14,21H,5,7,9-11H2,(H2,17,18,19,22)
InChIKeyZREJXQLDBYNPMM-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.68
Rot. Bonds5

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea (PubChem CID 51080085) has the molecular formula C16H20N4O2S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
PubChem CID51080085
Molecular FormulaC16H20N4O2S
Molecular Weight332.43 g/mol
Exact Mass332.13
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea
SMILESO=C(NCC(O)CN1CCc2ccccc2C1)Nc1nccs1
InChIInChI=1S/C16H20N4O2S/c21-14(9-18-15(22)19-16-17-6-8-23-16)11-20-7-5-12-3-1-2-4-13(12)10-20/h1-4,6,8,14,21H,5,7,9-11H2,(H2,17,18,19,22)
InChIKeyZREJXQLDBYNPMM-UHFFFAOYSA-N
XLogP1.68
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-pyridin-2-ylurea
CID 51084452
1-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136133
1-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-methyl-4-pyridinyl)urea
CID 125136132
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(pyridin-3-ylmethyl)urea
CID 110893301
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(2-pyrrol-1-ylethyl)urea
CID 111970004
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)propanamide
CID 76902793
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;sulfane
CID 162003399
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2-phenoxyacetamide
CID 90328743
1-[2-(3-bromo-2-methylphenyl)ethyl]-3-[(2R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]urea
CID 146147754
N-butan-2-yl-4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]carbamoylamino]benzamide
CID 60569569
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-2,3-dihydroindole-1-carboxamide
CID 142428204
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyridazine-3-carboxamide;ethane
CID 159426980

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea (CID 51080085) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea is O=C(NCC(O)CN1CCc2ccccc2C1)Nc1nccs1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea?
The InChIKey is ZREJXQLDBYNPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S/c21-14(9-18-15(22)19-16-17-6-8-23-16)11-20-7-5-12-3-1-2-4-13(12)10-20/h1-4,6,8,14,21H,5,7,9-11H2,(H2,17,18,19,22).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea has a molecular weight of 332.43 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-(1,3-thiazol-2-yl)urea is sourced from PubChem (CID 51080085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).