[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea

C26H23N3OS — CID 2201740

IUPAC[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
SMILESNC(=O)NN=CC1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1
InChIInChI=1S/C26H23N3OS/c27-26(30)29-28-18-23-17-22(16-19-10-4-1-5-11-19)24(20-12-6-2-7-13-20)31-25(23)21-14-8-3-9-15-21/h1-15,17-18,24H,16H2,(H3,27,29,30)/t24-/m0/s1
InChIKeyURPXMCGTWAAJJM-DEOSSOPVSA-N
MW425.56 g/mol
LogP5.71
Rot. Bonds6

About [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea

[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea (PubChem CID 2201740) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea.

Molecular Properties

Compound Name[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
PubChem CID2201740
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
SMILESNC(=O)NN=CC1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1
InChIInChI=1S/C26H23N3OS/c27-26(30)29-28-18-23-17-22(16-19-10-4-1-5-11-19)24(20-12-6-2-7-13-20)31-25(23)21-14-8-3-9-15-21/h1-15,17-18,24H,16H2,(H3,27,29,30)/t24-/m0/s1
InChIKeyURPXMCGTWAAJJM-DEOSSOPVSA-N
XLogP5.71
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-Benzylsulfanylethylideneamino)urea
CID 238670
[(E)-2-benzylsulfanylethylideneamino]urea
CID 9561281
4,5-bis(benzhydrylsulfanyl)-3(2H)-pyridazinone
CID 1819485
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
CID 2870311
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]urea
CID 2870481
[(Z)-2-benzylsulfanylethylideneamino]urea
CID 5355680
[(Z)-[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
CID 5648333
[(Z)-[(2S)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
CID 5648334
[(Z)-[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]thiourea
CID 5661294
[(Z)-[(2S)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]thiourea
CID 5661295
3-benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde semicarbazone
CID 5897603
3-benzyl-2,6-diphenyl-2H-thiopyran-5-carbaldehyde thiosemicarbazone
CID 5943159

Frequently Asked Questions

What is the IUPAC name of [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea?
The IUPAC name of [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea (CID 2201740) is [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea.
What is the SMILES notation for [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea?
The canonical SMILES for [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea is NC(=O)NN=CC1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1.
What is the InChIKey of [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea?
The InChIKey is URPXMCGTWAAJJM-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N3OS/c27-26(30)29-28-18-23-17-22(16-19-10-4-1-5-11-19)24(20-12-6-2-7-13-20)31-25(23)21-14-8-3-9-15-21/h1-15,17-18,24H,16H2,(H3,27,29,30)/t24-/m0/s1.
What are the key properties of [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea?
[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea has a molecular weight of 425.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea is sourced from PubChem (CID 2201740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).