N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

C22H20N2O4S — CID 4955179

IUPACN-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(O)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H20N2O4S/c25-18-11-9-17(10-12-18)23-22(29)24-21(26)16-5-4-8-20(15-16)28-14-13-27-19-6-2-1-3-7-19/h1-12,15,25H,13-14H2,(H2,23,24,26,29)
InChIKeyYBNXOWAAUMWOSS-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.98
Rot. Bonds7

About N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide

N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955179) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955179
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC NameN-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc(O)cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H20N2O4S/c25-18-11-9-17(10-12-18)23-22(29)24-21(26)16-5-4-8-20(15-16)28-14-13-27-19-6-2-1-3-7-19/h1-12,15,25H,13-14H2,(H2,23,24,26,29)
InChIKeyYBNXOWAAUMWOSS-UHFFFAOYSA-N
XLogP3.98
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955249
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
N-[(4-bromophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134586

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955179) is N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc(O)cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is YBNXOWAAUMWOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4S/c25-18-11-9-17(10-12-18)23-22(29)24-21(26)16-5-4-8-20(15-16)28-14-13-27-19-6-2-1-3-7-19/h1-12,15,25H,13-14H2,(H2,23,24,26,29).
What are the key properties of N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 408.48 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).