4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide

C14H22N2OS — CID 107703805

IUPAC4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCCCCO)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS/c1-16(10-4-2-3-5-11-17)13-8-6-12(7-9-13)14(15)18/h6-9,17H,2-5,10-11H2,1H3,(H2,15,18)
InChIKeyIXJREUYYAMRNHK-UHFFFAOYSA-N
MW266.41 g/mol
LogP2.31
Rot. Bonds8

About 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide

4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide (PubChem CID 107703805) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
PubChem CID107703805
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide
SMILESCN(CCCCCCO)c1ccc(C(N)=S)cc1
InChIInChI=1S/C14H22N2OS/c1-16(10-4-2-3-5-11-17)13-8-6-12(7-9-13)14(15)18/h6-9,17H,2-5,10-11H2,1H3,(H2,15,18)
InChIKeyIXJREUYYAMRNHK-UHFFFAOYSA-N
XLogP2.31
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

5-(N,4-dimethylanilino)pentan-1-ol
CID 62226910
3-bromo-4-[5-hydroxypentyl(methyl)amino]benzenecarbothioamide
CID 107199792
4-[methyl(3-pyrrolidin-1-ylpropyl)amino]benzenecarbothioamide
CID 62969664
4-[5-hydroxypentyl(methyl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 107199811
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
4-[5-hydroxypentyl(methyl)sulfamoyl]benzenecarbothioamide
CID 107199767
4-[2-(3-methoxypropoxy)ethyl-methylamino]benzenecarbothioamide
CID 103179754
5-(4-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203360
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
3-carbamothioyl-N-(5-hydroxypentyl)-N-methylbenzamide
CID 107199741
3-[5-hydroxypentyl(methyl)amino]pyridazine-4-carbothioamide
CID 107199808
4-[[5-hydroxypentyl(methyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 107199866

Frequently Asked Questions

What is the IUPAC name of 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide (CID 107703805) is 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide is CN(CCCCCCO)c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide?
The InChIKey is IXJREUYYAMRNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-16(10-4-2-3-5-11-17)13-8-6-12(7-9-13)14(15)18/h6-9,17H,2-5,10-11H2,1H3,(H2,15,18).
What are the key properties of 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide?
4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide has a molecular weight of 266.41 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-hydroxyhexyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 107703805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).