4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide

C14H21NO3S — CID 107703833

IUPAC4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCCCCO
InChIInChI=1S/C14H21NO3S/c1-17-13-10-11(14(15)19)6-7-12(13)18-9-5-3-2-4-8-16/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,19)
InChIKeyVPYXJSCOKSTRKJ-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.26
Rot. Bonds9

About 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide

4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide (PubChem CID 107703833) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
PubChem CID107703833
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide
SMILESCOc1cc(C(N)=S)ccc1OCCCCCCO
InChIInChI=1S/C14H21NO3S/c1-17-13-10-11(14(15)19)6-7-12(13)18-9-5-3-2-4-8-16/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,19)
InChIKeyVPYXJSCOKSTRKJ-UHFFFAOYSA-N
XLogP2.26
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(2-fluoroethoxy)-3-methoxybenzenecarbothioamide
CID 80693896
3-chloro-4-(5-hydroxypentoxy)benzenecarbothioamide
CID 62228846
4-[2-(2,6-dimethylphenoxy)ethoxy]-3-methoxybenzenecarbothioamide
CID 22681311
4-(3-ethylsulfonylpropoxy)-3-methoxybenzenecarbothioamide
CID 65092857
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarbothioamide
CID 63191504
4-(3-hydroxy-3-methylbutoxy)-3-methoxybenzenecarbothioamide
CID 79355160
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
4-(2-methoxyphenoxy)butan-1-ol
CID 43510003
3-[2-(dimethylamino)ethoxy]-4-methoxybenzenecarbothioamide
CID 22685297
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
5-(5-bromo-2-methoxyphenoxy)pentan-1-ol
CID 155928755
4-(2-hydroxyethoxy)-3-methylbenzenecarbothioamide
CID 60928966

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide?
The IUPAC name of 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide (CID 107703833) is 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide.
What is the SMILES notation for 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide?
The canonical SMILES for 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide is COc1cc(C(N)=S)ccc1OCCCCCCO.
What is the InChIKey of 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide?
The InChIKey is VPYXJSCOKSTRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-17-13-10-11(14(15)19)6-7-12(13)18-9-5-3-2-4-8-16/h6-7,10,16H,2-5,8-9H2,1H3,(H2,15,19).
What are the key properties of 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide?
4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide has a molecular weight of 283.39 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhexoxy)-3-methoxybenzenecarbothioamide is sourced from PubChem (CID 107703833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).