3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

C16H24N2O2S — CID 20993050

IUPAC3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCN1CCCCC1
InChIInChI=1S/C16H24N2O2S/c1-2-19-15-12-13(16(17)21)6-7-14(15)20-11-10-18-8-4-3-5-9-18/h6-7,12H,2-5,8-11H2,1H3,(H2,17,21)
InChIKeyNGPDTTXEYKLQQS-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.58
Rot. Bonds7

About 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide

3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (PubChem CID 20993050) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
PubChem CID20993050
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
SMILESCCOc1cc(C(N)=S)ccc1OCCN1CCCCC1
InChIInChI=1S/C16H24N2O2S/c1-2-19-15-12-13(16(17)21)6-7-14(15)20-11-10-18-8-4-3-5-9-18/h6-7,12H,2-5,8-11H2,1H3,(H2,17,21)
InChIKeyNGPDTTXEYKLQQS-UHFFFAOYSA-N
XLogP2.58
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20988948
4-[2-(3,5-dimethylphenoxy)ethoxy]-3-ethoxybenzenecarbothioamide
CID 20985963
1-(3,4-diethoxyphenyl)-2-piperidin-1-ylethanone
CID 82050354
2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
[3-ethoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493596
3-ethoxy-4-[(1-methylpyrazol-4-yl)methoxy]benzenecarbothioamide
CID 62126907
3-chloro-5-methoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide
CID 22687308
[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]methanamine
CID 20987572
2-(2-piperidin-1-ylethoxy)naphthalene-1-carbothioamide
CID 20987051
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzenecarbothioamide
CID 22681369
6-[3-ethoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridin-2-amine
CID 66624909
3-ethoxy-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethoxy]benzenecarbothioamide
CID 20984163

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The IUPAC name of 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide (CID 20993050) is 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is CCOc1cc(C(N)=S)ccc1OCCN1CCCCC1.
What is the InChIKey of 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
The InChIKey is NGPDTTXEYKLQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-19-15-12-13(16(17)21)6-7-14(15)20-11-10-18-8-4-3-5-9-18/h6-7,12H,2-5,8-11H2,1H3,(H2,17,21).
What are the key properties of 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide?
3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide has a molecular weight of 308.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-(2-piperidin-1-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 20993050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).