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

C28H31N3O2S — CID 145372986

IUPAC1-[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
SMILESC=S(=O)(Cc1ccc2c(c1)C1CCC2N1C)c1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O2S/c1-19(21-7-5-4-6-8-21)29-28(32)30-22-10-12-23(13-11-22)34(3,33)18-20-9-14-24-25(17-20)27-16-15-26(24)31(27)2/h4-14,17,19,26-27H,3,15-16,18H2,1-2H3,(H2,29,30,32)/t19-,26?,27?,34?/m0/s1
InChIKeyACARQWHEZWTSEH-UFMPMGPESA-N
MW473.64 g/mol
LogP5.67
Rot. Bonds6

About 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

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 (PubChem CID 145372986) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID145372986
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name1-[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
SMILESC=S(=O)(Cc1ccc2c(c1)C1CCC2N1C)c1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C28H31N3O2S/c1-19(21-7-5-4-6-8-21)29-28(32)30-22-10-12-23(13-11-22)34(3,33)18-20-9-14-24-25(17-20)27-16-15-26(24)31(27)2/h4-14,17,19,26-27H,3,15-16,18H2,1-2H3,(H2,29,30,32)/t19-,26?,27?,34?/m0/s1
InChIKeyACARQWHEZWTSEH-UFMPMGPESA-N
XLogP5.67
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
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CID 130447672
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
CID 145372875
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-phenyl-3-[4-[(1R)-1-[(4-sulfamoylphenyl)carbamoylamino]ethyl]phenyl]urea
CID 52504623
1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 140810582
1-[4-[benzyl(methyl)amino]phenyl]-3-[1-(4-sulfamoylphenyl)ethyl]urea
CID 60543342
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CID 130447144
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=S(=O)(Cc1ccc2c(c1)C1CCC2N1C)c1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is ACARQWHEZWTSEH-UFMPMGPESA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-19(21-7-5-4-6-8-21)29-28(32)30-22-10-12-23(13-11-22)34(3,33)18-20-9-14-24-25(17-20)27-16-15-26(24)31(27)2/h4-14,17,19,26-27H,3,15-16,18H2,1-2H3,(H2,29,30,32)/t19-,26?,27?,34?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 473.64 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145372986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).