N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide

C17H17N3O4S — CID 1293209

IUPACN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H17N3O4S/c1-24-15-9-8-13(20(22)23)11-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,18,19,21,25)
InChIKeyXNHHMNDXWMWJFE-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.05
Rot. Bonds6

About N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide

N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide (PubChem CID 1293209) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
PubChem CID1293209
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC NameN-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCc1ccccc1
InChIInChI=1S/C17H17N3O4S/c1-24-15-9-8-13(20(22)23)11-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,18,19,21,25)
InChIKeyXNHHMNDXWMWJFE-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-[(2-bromo-4-nitrophenyl)carbamothioyl]-3-phenylpropanamide
CID 4945760
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027
3-[benzyl(methyl)amino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4285905
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-2-(2-propan-2-ylphenoxy)acetamide
CID 19188306
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
3-(2-methoxy-5-nitroanilino)-3-oxopropanoic acid
CID 62230736
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643
3-(3,4-diethoxyphenyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46764321
2-phenylethyl 4-[(2-chloro-4-nitrophenyl)carbamothioylamino]-4-oxobutanoate
CID 4925458
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
CID 2168234
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 54782109
N-[(2-methoxy-4-nitrophenyl)carbamothioyl]tetradecanamide
CID 54791153

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The IUPAC name of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide (CID 1293209) is N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide is COc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CCc1ccccc1.
What is the InChIKey of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
The InChIKey is XNHHMNDXWMWJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-24-15-9-8-13(20(22)23)11-14(15)18-17(25)19-16(21)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3,(H2,18,19,21,25).
What are the key properties of N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide?
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide 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 N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylpropanamide is sourced from PubChem (CID 1293209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).