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

C26H23N3S2 — CID 2870311

IUPAC[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
SMILESNC(=S)NN=CC1=C(c2ccccc2)SC(c2ccccc2)C(Cc2ccccc2)=C1
InChIInChI=1S/C26H23N3S2/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)
InChIKeySHIMQAFXPKRXRL-UHFFFAOYSA-N
MW441.63 g/mol
LogP5.87
Rot. Bonds6

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

[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea (PubChem CID 2870311) has the molecular formula C26H23N3S2 and a molecular weight of 441.63 g/mol. Its IUPAC name is [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
PubChem CID2870311
Molecular FormulaC26H23N3S2
Molecular Weight441.63 g/mol
Exact Mass441.13
IUPAC Name[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea
SMILESNC(=S)NN=CC1=C(c2ccccc2)SC(c2ccccc2)C(Cc2ccccc2)=C1
InChIInChI=1S/C26H23N3S2/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)
InChIKeySHIMQAFXPKRXRL-UHFFFAOYSA-N
XLogP5.87
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.63
LogP ≤ 55.87
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
4,5-Bis(benzylthio)-3-pyridazinethiol
CID 3003786
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027
Benzyl N'-benzhydrylidenehydrazinecarbodithioate
CID 86020457
benzyl N-[(E)-(2-methylphenyl)methylideneamino]carbamodithioate
CID 139081980
Octyl (2E)-2-[2-(diphenylphosphanyl)benzylidene] hydrazinecarbodithioate
CID 139086651
[(E)-(2-diphenylphosphanylphenyl)methylideneamino]thiourea
CID 139153556
[(2-Benzylsulfanyl-2-methylpropylidene)amino]thiourea
CID 177732461
[[(2R)-3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl]methylideneamino]urea
CID 2201740
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]urea
CID 2870481

Frequently Asked Questions

What is the IUPAC name of [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea?
The IUPAC name of [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea (CID 2870311) is [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea is NC(=S)NN=CC1=C(c2ccccc2)SC(c2ccccc2)C(Cc2ccccc2)=C1.
What is the InChIKey of [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea?
The InChIKey is SHIMQAFXPKRXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3S2/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).
What are the key properties of [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea?
[(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea has a molecular weight of 441.63 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-benzyl-2,6-diphenyl-2H-thiopyran-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 2870311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).