4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide

C16H22N2O2S — CID 107404602

IUPAC4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCC1(O)CCCN(C(=O)Cc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-16(20)7-2-9-18(10-8-16)14(19)11-12-3-5-13(6-4-12)15(17)21/h3-6,20H,2,7-11H2,1H3,(H2,17,21)
InChIKeyGFOIKWAJVZXGTQ-UHFFFAOYSA-N
MW306.43 g/mol
LogP1.63
Rot. Bonds3

About 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide

4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide (PubChem CID 107404602) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
PubChem CID107404602
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide
SMILESCC1(O)CCCN(C(=O)Cc2ccc(C(N)=S)cc2)CC1
InChIInChI=1S/C16H22N2O2S/c1-16(20)7-2-9-18(10-8-16)14(19)11-12-3-5-13(6-4-12)15(17)21/h3-6,20H,2,7-11H2,1H3,(H2,17,21)
InChIKeyGFOIKWAJVZXGTQ-UHFFFAOYSA-N
XLogP1.63
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
[4-(aminomethyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107403497
N-[4-[2-(4-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]phenyl]acetamide
CID 80702262
4-[2-(3,5-dioxopiperazin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 66083827
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
1-(4-hydroxy-4-methylazepan-1-yl)-3-(4-methylphenyl)propan-1-one
CID 107406662
2-(cyclohexen-1-yl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406333
3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanethioamide
CID 81115930
2-(4-aminophenyl)-1-(3,3-dimethylpiperidin-1-yl)ethanone;hydrochloride
CID 119734675
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
4-[2-oxo-2-(2,2,6-trimethylmorpholin-4-yl)ethyl]benzenecarbothioamide
CID 63611846

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide?
The IUPAC name of 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide (CID 107404602) is 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide?
The canonical SMILES for 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide is CC1(O)CCCN(C(=O)Cc2ccc(C(N)=S)cc2)CC1.
What is the InChIKey of 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide?
The InChIKey is GFOIKWAJVZXGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-16(20)7-2-9-18(10-8-16)14(19)11-12-3-5-13(6-4-12)15(17)21/h3-6,20H,2,7-11H2,1H3,(H2,17,21).
What are the key properties of 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide?
4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-4-methylazepan-1-yl)-2-oxoethyl]benzenecarbothioamide is sourced from PubChem (CID 107404602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).