4-hexoxy-2-methylbenzenecarbothioamide

C14H21NOS — CID 81277711

IUPAC4-hexoxy-2-methylbenzenecarbothioamide
SMILESCCCCCCOc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-3-4-5-6-9-16-12-7-8-13(14(15)17)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17)
InChIKeyFQOBVVRNBNLDGN-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.59
Rot. Bonds7

About 4-hexoxy-2-methylbenzenecarbothioamide

4-hexoxy-2-methylbenzenecarbothioamide (PubChem CID 81277711) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-hexoxy-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-hexoxy-2-methylbenzenecarbothioamide
PubChem CID81277711
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-hexoxy-2-methylbenzenecarbothioamide
SMILESCCCCCCOc1ccc(C(N)=S)c(C)c1
InChIInChI=1S/C14H21NOS/c1-3-4-5-6-9-16-12-7-8-13(14(15)17)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17)
InChIKeyFQOBVVRNBNLDGN-UHFFFAOYSA-N
XLogP3.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.59
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-methyl-4-nonoxyaniline
CID 43128997
4-(4-ethoxyphenoxy)-2-methylbenzenecarbothioamide
CID 81277177
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
4-heptoxybenzene-1,2-diamine
CID 54795786
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
potassium trifluoro-(4-heptoxy-2-methylphenyl)boranuide
CID 83140428
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
2-nonoxybenzenecarbothioamide
CID 43129448
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-hexoxybenzenecarbothioamide
CID 22684505

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-2-methylbenzenecarbothioamide?
The IUPAC name of 4-hexoxy-2-methylbenzenecarbothioamide (CID 81277711) is 4-hexoxy-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-hexoxy-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-hexoxy-2-methylbenzenecarbothioamide is CCCCCCOc1ccc(C(N)=S)c(C)c1.
What is the InChIKey of 4-hexoxy-2-methylbenzenecarbothioamide?
The InChIKey is FQOBVVRNBNLDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-3-4-5-6-9-16-12-7-8-13(14(15)17)11(2)10-12/h7-8,10H,3-6,9H2,1-2H3,(H2,15,17).
What are the key properties of 4-hexoxy-2-methylbenzenecarbothioamide?
4-hexoxy-2-methylbenzenecarbothioamide has a molecular weight of 251.39 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81277711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).