1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate

C23H32N4O3S — CID 142401990

IUPAC1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
SMILESCc1cccc2c1CN(Sc1ccc(NC(=O)NCc3ccncc3)cc1)CC2.O.O.[H][H].[H][H]
InChIInChI=1S/C23H24N4OS.2H2O.2H2/c1-17-3-2-4-19-11-14-27(16-22(17)19)29-21-7-5-20(6-8-21)26-23(28)25-15-18-9-12-24-13-10-18;;;;/h2-10,12-13H,11,14-16H2,1H3,(H2,25,26,28);2*1H2;2*1H
InChIKeyDKFSAUURTHJMFH-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate

1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate (PubChem CID 142401990) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate.

Molecular Properties

Compound Name1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
PubChem CID142401990
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate
SMILESCc1cccc2c1CN(Sc1ccc(NC(=O)NCc3ccncc3)cc1)CC2.O.O.[H][H].[H][H]
InChIInChI=1S/C23H24N4OS.2H2O.2H2/c1-17-3-2-4-19-11-14-27(16-22(17)19)29-21-7-5-20(6-8-21)26-23(28)25-15-18-9-12-24-13-10-18;;;;/h2-10,12-13H,11,14-16H2,1H3,(H2,25,26,28);2*1H2;2*1H
InChIKeyDKFSAUURTHJMFH-UHFFFAOYSA-N
XLogP3.62
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(pyridin-4-ylmethyl)-3-(4-pyrrolidin-1-ylsulfanylphenyl)urea
CID 135231531
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfanyl)phenyl]-3-(1,3-oxazol-5-ylmethyl)urea
CID 135231359
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-[4-[(2-cyanophenyl)methylamino]sulfanylphenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231518
methyl 3-[[[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfanylamino]methyl]benzoate
CID 135231270
1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135231162
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096
1-(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)-3-(pyridin-4-ylmethyl)urea
CID 59666305
N-phenyl-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135223119
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate?
The IUPAC name of 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate (CID 142401990) is 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate.
What is the SMILES notation for 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate?
The canonical SMILES for 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate is Cc1cccc2c1CN(Sc1ccc(NC(=O)NCc3ccncc3)cc1)CC2.O.O.[H][H].[H][H].
What is the InChIKey of 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate?
The InChIKey is DKFSAUURTHJMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4OS.2H2O.2H2/c1-17-3-2-4-19-11-14-27(16-22(17)19)29-21-7-5-20(6-8-21)26-23(28)25-15-18-9-12-24-13-10-18;;;;/h2-10,12-13H,11,14-16H2,1H3,(H2,25,26,28);2*1H2;2*1H.
What are the key properties of 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate?
1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate has a molecular weight of 444.60 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(8-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfanyl]phenyl]-3-(pyridin-4-ylmethyl)urea;molecular hydrogen;dihydrate is sourced from PubChem (CID 142401990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).