2-nonoxybenzenecarbothioamide

C16H25NOS — CID 43129448

IUPAC2-nonoxybenzenecarbothioamide
SMILESCCCCCCCCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H25NOS/c1-2-3-4-5-6-7-10-13-18-15-12-9-8-11-14(15)16(17)19/h8-9,11-12H,2-7,10,13H2,1H3,(H2,17,19)
InChIKeyQQUGLHSECBVTJY-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.45
Rot. Bonds10

About 2-nonoxybenzenecarbothioamide

2-nonoxybenzenecarbothioamide (PubChem CID 43129448) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-nonoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-nonoxybenzenecarbothioamide
PubChem CID43129448
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-nonoxybenzenecarbothioamide
SMILESCCCCCCCCCOc1ccccc1C(N)=S
InChIInChI=1S/C16H25NOS/c1-2-3-4-5-6-7-10-13-18-15-12-9-8-11-14(15)16(17)19/h8-9,11-12H,2-7,10,13H2,1H3,(H2,17,19)
InChIKeyQQUGLHSECBVTJY-UHFFFAOYSA-N
XLogP4.45
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.45
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'}

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Related Compounds

2-hexoxybenzenecarbothioamide
CID 22684505
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
butyl 2-nonoxybenzoate
CID 151830441
hexyl 2-butoxybenzoate
CID 70562326
2-amino-1-(2-hexadecoxyphenyl)ethanone
CID 170860308
2-dodecoxybenzoic acid;nickel
CID 87443191

Frequently Asked Questions

What is the IUPAC name of 2-nonoxybenzenecarbothioamide?
The IUPAC name of 2-nonoxybenzenecarbothioamide (CID 43129448) is 2-nonoxybenzenecarbothioamide.
What is the SMILES notation for 2-nonoxybenzenecarbothioamide?
The canonical SMILES for 2-nonoxybenzenecarbothioamide is CCCCCCCCCOc1ccccc1C(N)=S.
What is the InChIKey of 2-nonoxybenzenecarbothioamide?
The InChIKey is QQUGLHSECBVTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-2-3-4-5-6-7-10-13-18-15-12-9-8-11-14(15)16(17)19/h8-9,11-12H,2-7,10,13H2,1H3,(H2,17,19).
What are the key properties of 2-nonoxybenzenecarbothioamide?
2-nonoxybenzenecarbothioamide has a molecular weight of 279.45 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonoxybenzenecarbothioamide is sourced from PubChem (CID 43129448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).