4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide

C18H19N3O4S — CID 2288945

IUPAC4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)20-18(26)19-14-5-4-6-15(12-14)21(23)24/h4-10,12H,2-3,11H2,1H3,(H2,19,20,22,26)
InChIKeyHZBXNEGIWJEGLN-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.90
Rot. Bonds7

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

4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 2288945) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID2288945
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)20-18(26)19-14-5-4-6-15(12-14)21(23)24/h4-10,12H,2-3,11H2,1H3,(H2,19,20,22,26)
InChIKeyHZBXNEGIWJEGLN-UHFFFAOYSA-N
XLogP3.90
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-hexoxyphenyl)carbamothioyl]-3-nitrobenzamide
CID 4939479
N-[[(4-butoxybenzoyl)amino]carbamothioyl]-3-nitrobenzamide
CID 3138354
3-[(4-butoxybenzoyl)carbamothioylamino]benzoate
CID 2296288
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
N-[(3-butoxyphenyl)carbamothioyl]-4-ethoxybenzamide
CID 17095199
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
4-heptoxy-N-[[3-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17170023
4-hexoxy-N-[(3-hydroxyphenyl)carbamothioyl]benzamide
CID 4934158
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-4-pentoxybenzamide
CID 4935632
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 4942432
4-heptoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17188635
N-[(3-methylphenyl)carbamothioyl]-4-propoxybenzamide
CID 2289109

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 2288945) is 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is HZBXNEGIWJEGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-2-3-11-25-16-9-7-13(8-10-16)17(22)20-18(26)19-14-5-4-6-15(12-14)21(23)24/h4-10,12H,2-3,11H2,1H3,(H2,19,20,22,26).
What are the key properties of 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 373.43 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2288945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).