3-(hexoxymethyl)benzenecarbothioamide

C14H21NOS — CID 29002420

IUPAC3-(hexoxymethyl)benzenecarbothioamide
SMILESCCCCCCOCc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21NOS/c1-2-3-4-5-9-16-11-12-7-6-8-13(10-12)14(15)17/h6-8,10H,2-5,9,11H2,1H3,(H2,15,17)
InChIKeyURIRTXXVQSOVBM-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.42
Rot. Bonds8

About 3-(hexoxymethyl)benzenecarbothioamide

3-(hexoxymethyl)benzenecarbothioamide (PubChem CID 29002420) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 3-(hexoxymethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(hexoxymethyl)benzenecarbothioamide
PubChem CID29002420
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name3-(hexoxymethyl)benzenecarbothioamide
SMILESCCCCCCOCc1cccc(C(N)=S)c1
InChIInChI=1S/C14H21NOS/c1-2-3-4-5-9-16-11-12-7-6-8-13(10-12)14(15)17/h6-8,10H,2-5,9,11H2,1H3,(H2,15,17)
InChIKeyURIRTXXVQSOVBM-UHFFFAOYSA-N
XLogP3.42
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.42
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

3-(2-butoxyethoxymethyl)-N'-hydroxybenzenecarboximidamide
CID 43128365
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
2-methoxy-5-(octoxymethyl)benzenecarbothioamide
CID 65344193
3-[(3-methoxyphenyl)methoxymethyl]benzenecarbothioamide
CID 24701742
[3-(heptoxymethyl)phenyl]boronic acid
CID 54971032
N-heptyl-N-[4-[[3-[3-[4-[heptyl(octyl)amino]butoxymethyl]phenyl]phenyl]methoxy]butyl]octan-1-amine
CID 139955843
azane;hexoxymethylbenzene
CID 174805489
3-[3-(nonoxymethyl)phenyl]propanoic acid
CID 67860253
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of 3-(hexoxymethyl)benzenecarbothioamide?
The IUPAC name of 3-(hexoxymethyl)benzenecarbothioamide (CID 29002420) is 3-(hexoxymethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(hexoxymethyl)benzenecarbothioamide?
The canonical SMILES for 3-(hexoxymethyl)benzenecarbothioamide is CCCCCCOCc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(hexoxymethyl)benzenecarbothioamide?
The InChIKey is URIRTXXVQSOVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-2-3-4-5-9-16-11-12-7-6-8-13(10-12)14(15)17/h6-8,10H,2-5,9,11H2,1H3,(H2,15,17).
What are the key properties of 3-(hexoxymethyl)benzenecarbothioamide?
3-(hexoxymethyl)benzenecarbothioamide has a molecular weight of 251.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexoxymethyl)benzenecarbothioamide is sourced from PubChem (CID 29002420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).