N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

C21H20N4O3S — CID 3911922

IUPACN-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=NNC(=S)Nc2ccccc2)cc1)NCc1ccco1
InChIInChI=1S/C21H20N4O3S/c26-20(22-14-19-7-4-12-27-19)15-28-18-10-8-16(9-11-18)13-23-25-21(29)24-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,22,26)(H2,24,25,29)
InChIKeySOWCJEJQECJCPE-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.30
Rot. Bonds8

About N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide

N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (PubChem CID 3911922) has the molecular formula C21H20N4O3S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
PubChem CID3911922
Molecular FormulaC21H20N4O3S
Molecular Weight408.48 g/mol
Exact Mass408.13
IUPAC NameN-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
SMILESO=C(COc1ccc(C=NNC(=S)Nc2ccccc2)cc1)NCc1ccco1
InChIInChI=1S/C21H20N4O3S/c26-20(22-14-19-7-4-12-27-19)15-28-18-10-8-16(9-11-18)13-23-25-21(29)24-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,22,26)(H2,24,25,29)
InChIKeySOWCJEJQECJCPE-UHFFFAOYSA-N
XLogP3.30
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[(E)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 94833119
N-(furan-2-ylmethyl)-N'-[(Z)-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126260109
N-(2,5-dimethylphenyl)-N'-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832643
4-tert-butyl-N-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 5440236
2-benzylsulfanyl-N-[[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]propanamide
CID 3138976
N'-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]-N-(pyridin-4-ylmethyl)oxamide
CID 94832505
N-(2-methoxyphenyl)-2-[4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide
CID 38052244
N-(furan-2-ylmethyl)-N'-[(Z)-[4-[2-oxo-2-(propan-2-ylamino)ethoxy]phenyl]methylideneamino]oxamide
CID 94832433
N-(furan-2-ylmethyl)-2-[4-[[[2-[(4-methoxyphenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 4027048
2-[4-[(4-bromophenyl)iminomethyl]phenoxy]-N-(furan-2-ylmethyl)acetamide
CID 94832080
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-[4-[2-(furan-2-ylmethylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126033900
1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide (CID 3911922) is N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is O=C(COc1ccc(C=NNC(=S)Nc2ccccc2)cc1)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
The InChIKey is SOWCJEJQECJCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S/c26-20(22-14-19-7-4-12-27-19)15-28-18-10-8-16(9-11-18)13-23-25-21(29)24-17-5-2-1-3-6-17/h1-13H,14-15H2,(H,22,26)(H2,24,25,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide?
N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide has a molecular weight of 408.48 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 3911922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).