2-hexoxybenzenecarbothioamide

C13H19NOS — CID 22684505

IUPAC2-hexoxybenzenecarbothioamide
SMILESCCCCCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NOS/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(14)16/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,16)
InChIKeyFLKMXOGJZGFKAA-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.28
Rot. Bonds7

About 2-hexoxybenzenecarbothioamide

2-hexoxybenzenecarbothioamide (PubChem CID 22684505) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-hexoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-hexoxybenzenecarbothioamide
PubChem CID22684505
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name2-hexoxybenzenecarbothioamide
SMILESCCCCCCOc1ccccc1C(N)=S
InChIInChI=1S/C13H19NOS/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(14)16/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,16)
InChIKeyFLKMXOGJZGFKAA-UHFFFAOYSA-N
XLogP3.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-hexoxybenzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-nonoxybenzenecarbothioamide
CID 43129448
2-(2-butoxyethoxy)benzenecarbothioamide
CID 29001981
2-(3-ethylsulfonylpropoxy)benzenecarbothioamide
CID 65092803
2-[2-(2-methoxyphenoxy)ethoxy]benzenecarbothioamide
CID 22683395
hexyl 2-hexoxybenzoate
CID 86163108
dodecyl 2-dodecoxybenzoate
CID 57240468
3-methoxy-2-pentoxybenzenecarbothioamide
CID 20987605
butyl 2-octoxybenzoate
CID 50943104
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-nonoxybenzoate
CID 151830441
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
2-nonoxybenzoic acid;zinc
CID 70396181

Frequently Asked Questions

What is the IUPAC name of 2-hexoxybenzenecarbothioamide?
The IUPAC name of 2-hexoxybenzenecarbothioamide (CID 22684505) is 2-hexoxybenzenecarbothioamide.
What is the SMILES notation for 2-hexoxybenzenecarbothioamide?
The canonical SMILES for 2-hexoxybenzenecarbothioamide is CCCCCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-hexoxybenzenecarbothioamide?
The InChIKey is FLKMXOGJZGFKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-2-3-4-7-10-15-12-9-6-5-8-11(12)13(14)16/h5-6,8-9H,2-4,7,10H2,1H3,(H2,14,16).
What are the key properties of 2-hexoxybenzenecarbothioamide?
2-hexoxybenzenecarbothioamide has a molecular weight of 237.37 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexoxybenzenecarbothioamide is sourced from PubChem (CID 22684505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).