2-hexoxy-N-(methylcarbamothioyl)benzamide

C15H22N2O2S — CID 4942752

IUPAC2-hexoxy-N-(methylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NC
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-8-11-19-13-10-7-6-9-12(13)14(18)17-15(20)16-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17,18,20)
InChIKeyBXMJFSDNAJHEQW-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.88
Rot. Bonds7

About 2-hexoxy-N-(methylcarbamothioyl)benzamide

2-hexoxy-N-(methylcarbamothioyl)benzamide (PubChem CID 4942752) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-hexoxy-N-(methylcarbamothioyl)benzamide.

Molecular Properties

Compound Name2-hexoxy-N-(methylcarbamothioyl)benzamide
PubChem CID4942752
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name2-hexoxy-N-(methylcarbamothioyl)benzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)NC
InChIInChI=1S/C15H22N2O2S/c1-3-4-5-8-11-19-13-10-7-6-9-12(13)14(18)17-15(20)16-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17,18,20)
InChIKeyBXMJFSDNAJHEQW-UHFFFAOYSA-N
XLogP2.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-heptoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4951666
N-[(4-chlorophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942457
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
N-[[(2-bromobenzoyl)amino]carbamothioyl]-2-hexoxybenzamide
CID 4942913
N-[(4-butoxyphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4947260
N-[(4-hexoxyphenyl)carbamothioyl]-2-propoxybenzamide
CID 4948875
N-[(4-bromophenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946998
2-pentoxy-N-[(3-phenylpropanoylamino)carbamothioyl]benzamide
CID 4947301
2-hexoxy-N-[[(4-phenylbenzoyl)amino]carbamothioyl]benzamide
CID 4942771
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
N-hydroxy-2-tetradecoxybenzamide
CID 18962633
N-[(4-acetylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 4946997

Frequently Asked Questions

What is the IUPAC name of 2-hexoxy-N-(methylcarbamothioyl)benzamide?
The IUPAC name of 2-hexoxy-N-(methylcarbamothioyl)benzamide (CID 4942752) is 2-hexoxy-N-(methylcarbamothioyl)benzamide.
What is the SMILES notation for 2-hexoxy-N-(methylcarbamothioyl)benzamide?
The canonical SMILES for 2-hexoxy-N-(methylcarbamothioyl)benzamide is CCCCCCOc1ccccc1C(=O)NC(=S)NC.
What is the InChIKey of 2-hexoxy-N-(methylcarbamothioyl)benzamide?
The InChIKey is BXMJFSDNAJHEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-3-4-5-8-11-19-13-10-7-6-9-12(13)14(18)17-15(20)16-2/h6-7,9-10H,3-5,8,11H2,1-2H3,(H2,16,17,18,20).
What are the key properties of 2-hexoxy-N-(methylcarbamothioyl)benzamide?
2-hexoxy-N-(methylcarbamothioyl)benzamide has a molecular weight of 294.42 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxy-N-(methylcarbamothioyl)benzamide is sourced from PubChem (CID 4942752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).