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

C22H19N3O5S — CID 4955249

IUPACN-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H19N3O5S/c26-21(24-22(31)23-17-9-11-18(12-10-17)25(27)28)16-5-4-8-20(15-16)30-14-13-29-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H2,23,24,26,31)
InChIKeyJCAONURULXVIPH-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.18
Rot. Bonds8

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

N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955249) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
PubChem CID4955249
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC NameN-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C22H19N3O5S/c26-21(24-22(31)23-17-9-11-18(12-10-17)25(27)28)16-5-4-8-20(15-16)30-14-13-29-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H2,23,24,26,31)
InChIKeyJCAONURULXVIPH-UHFFFAOYSA-N
XLogP4.18
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(4-hydroxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955179
3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
N-[(4-heptoxyphenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955369
3-(2-methylpropoxy)-N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17140677
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142762
N-[(3-cyanophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955211
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
N-[(4-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
4-nitro-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131039
3-iodo-N-[(4-nitrophenyl)carbamothioyl]benzamide
CID 2897427
3-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide (CID 4955249) is N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is O=C(NC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
The InChIKey is JCAONURULXVIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c26-21(24-22(31)23-17-9-11-18(12-10-17)25(27)28)16-5-4-8-20(15-16)30-14-13-29-19-6-2-1-3-7-19/h1-12,15H,13-14H2,(H2,23,24,26,31).
What are the key properties of N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide?
N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide has a molecular weight of 437.48 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)carbamothioyl]-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).