2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide

C17H17N3O4S — CID 5241566

IUPAC2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-2-12-3-9-15(10-4-12)24-11-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-10H,2,11H2,1H3,(H2,18,19,21,25)
InChIKeyGOSIPOBYFZQVDQ-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.05
Rot. Bonds6

About 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide

2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (PubChem CID 5241566) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
PubChem CID5241566
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
SMILESCCc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H17N3O4S/c1-2-12-3-9-15(10-4-12)24-11-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-10H,2,11H2,1H3,(H2,18,19,21,25)
InChIKeyGOSIPOBYFZQVDQ-UHFFFAOYSA-N
XLogP3.05
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-iodophenyl)carbamothioyl]-2-(4-nitrophenoxy)acetamide
CID 3351403
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
N-[(4-nitrophenyl)carbamoyl]-2-[4-[2-[(4-nitrophenyl)carbamoylamino]-2-oxoethoxy]phenoxy]acetamide
CID 11981942
2-(4-methoxyphenoxy)-N-[[[2-(4-nitrophenoxy)acetyl]amino]carbamothioyl]acetamide
CID 3307651
2-(4-nitrophenoxy)-N-(4-nitrophenyl)acetamide
CID 4501442
2-(2-methoxyphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 3321407
N-[4-[[2-(4-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204846
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
2-[4-[[2-(4-nitrophenyl)acetyl]amino]phenoxy]acetate
CID 2231936
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
2-(2,5-dimethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 5207866

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The IUPAC name of 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide (CID 5241566) is 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is CCc1ccc(OCC(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
The InChIKey is GOSIPOBYFZQVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-2-12-3-9-15(10-4-12)24-11-16(21)19-17(25)18-13-5-7-14(8-6-13)20(22)23/h3-10H,2,11H2,1H3,(H2,18,19,21,25).
What are the key properties of 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide?
2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide has a molecular weight of 359.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenoxy)-N-[(4-nitrophenyl)carbamothioyl]acetamide is sourced from PubChem (CID 5241566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).