1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen

C24H30N4O2S — CID 145372875

IUPAC1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
SMILESC=S(=O)(Cc1ccc2c(c1)CNC2)c1ccc(NC(=O)NC(C)c2cccnc2)cc1.[H][H].[H][H]
InChIInChI=1S/C24H26N4O2S.2H2/c1-17(19-4-3-11-25-13-19)27-24(29)28-22-7-9-23(10-8-22)31(2,30)16-18-5-6-20-14-26-15-21(20)12-18;;/h3-13,17,26H,2,14-16H2,1H3,(H2,27,28,29);2*1H
InChIKeyGYMZFWQSLKJVCJ-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.34
Rot. Bonds6

About 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen (PubChem CID 145372875) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
PubChem CID145372875
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
SMILESC=S(=O)(Cc1ccc2c(c1)CNC2)c1ccc(NC(=O)NC(C)c2cccnc2)cc1.[H][H].[H][H]
InChIInChI=1S/C24H26N4O2S.2H2/c1-17(19-4-3-11-25-13-19)27-24(29)28-22-7-9-23(10-8-22)31(2,30)16-18-5-6-20-14-26-15-21(20)12-18;;/h3-13,17,26H,2,14-16H2,1H3,(H2,27,28,29);2*1H
InChIKeyGYMZFWQSLKJVCJ-UHFFFAOYSA-N
XLogP4.34
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
N-(1-pyridin-3-ylethyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997950
1-(4-methylphenyl)-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 41430623
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[4-[(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)methyl-methylidene-oxo-λ6-sulfanyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 145372986
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen?
The IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen (CID 145372875) is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen is C=S(=O)(Cc1ccc2c(c1)CNC2)c1ccc(NC(=O)NC(C)c2cccnc2)cc1.[H][H].[H][H].
What is the InChIKey of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen?
The InChIKey is GYMZFWQSLKJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S.2H2/c1-17(19-4-3-11-25-13-19)27-24(29)28-22-7-9-23(10-8-22)31(2,30)16-18-5-6-20-14-26-15-21(20)12-18;;/h3-13,17,26H,2,14-16H2,1H3,(H2,27,28,29);2*1H.
What are the key properties of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen?
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen has a molecular weight of 438.60 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen is sourced from PubChem (CID 145372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).