2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide

C20H23N3O4S — CID 4942432

IUPAC2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4S/c1-2-3-4-7-13-27-18-12-6-5-11-17(18)19(24)22-20(28)21-15-9-8-10-16(14-15)23(25)26/h5-6,8-12,14H,2-4,7,13H2,1H3,(H2,21,22,24,28)
InChIKeyFVBCMOVEVHHAIB-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.68
Rot. Bonds9

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

2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide (PubChem CID 4942432) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
PubChem CID4942432
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC Name2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H23N3O4S/c1-2-3-4-7-13-27-18-12-6-5-11-17(18)19(24)22-20(28)21-15-9-8-10-16(14-15)23(25)26/h5-6,8-12,14H,2-4,7,13H2,1H3,(H2,21,22,24,28)
InChIKeyFVBCMOVEVHHAIB-UHFFFAOYSA-N
XLogP4.68
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.68
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-[(2-chloro-4-nitrophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942754
N-[(3-acetylphenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942527
N-[(3-ethoxyphenyl)carbamothioyl]-2-hexoxybenzamide
CID 17098395
N-[[3-(hexanoylamino)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26161905
2-hexoxy-N-[(3-prop-2-enoxyphenyl)carbamothioyl]benzamide
CID 17086853
N-[[3-(butylcarbamoyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 17197260
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
2-butoxy-N-[(3-chlorophenyl)carbamothioyl]benzamide
CID 4941315
N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[[3-[(4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]-2-hexoxybenzamide
CID 26159801
2-hexoxy-N'-(3-nitrobenzoyl)benzohydrazide
CID 4942335
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The IUPAC name of 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide (CID 4942432) is 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
The InChIKey is FVBCMOVEVHHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-2-3-4-7-13-27-18-12-6-5-11-17(18)19(24)22-20(28)21-15-9-8-10-16(14-15)23(25)26/h5-6,8-12,14H,2-4,7,13H2,1H3,(H2,21,22,24,28).
What are the key properties of 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide?
2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide is sourced from PubChem (CID 4942432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).