1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C20H19N3O4S — CID 25314438

IUPAC1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESN#Cc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C20H19N3O4S/c21-10-12-5-4-6-13(9-12)22-20(25)23-16-15-11-26-19(27-15)18(17(16)24)28-14-7-2-1-3-8-14/h1-9,15-19,24H,11H2,(H2,22,23,25)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyIXTVVUVIWRHRIF-UJWQCDCRSA-N
MW397.46 g/mol
LogP2.33
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25314438) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25314438
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESN#Cc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)c1
InChIInChI=1S/C20H19N3O4S/c21-10-12-5-4-6-13(9-12)22-20(25)23-16-15-11-26-19(27-15)18(17(16)24)28-14-7-2-1-3-8-14/h1-9,15-19,24H,11H2,(H2,22,23,25)/t15-,16-,17+,18-,19-/m1/s1
InChIKeyIXTVVUVIWRHRIF-UJWQCDCRSA-N
XLogP2.33
TPSA103.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25314438) is 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is N#Cc1cccc(NC(=O)N[C@H]2[C@H](O)[C@@H](Sc3ccccc3)[C@@H]3OC[C@H]2O3)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is IXTVVUVIWRHRIF-UJWQCDCRSA-N. The full InChI is InChI=1S/C20H19N3O4S/c21-10-12-5-4-6-13(9-12)22-20(25)23-16-15-11-26-19(27-15)18(17(16)24)28-14-7-2-1-3-8-14/h1-9,15-19,24H,11H2,(H2,22,23,25)/t15-,16-,17+,18-,19-/m1/s1.
What are the key properties of 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 397.46 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25314438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).