4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide

C16H22N2O2S — CID 47827117

IUPAC4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
SMILESCCCOC1CCCN(C(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H22N2O2S/c1-2-10-20-14-4-3-9-18(11-14)16(19)13-7-5-12(6-8-13)15(17)21/h5-8,14H,2-4,9-11H2,1H3,(H2,17,21)
InChIKeyOWTATVUWZNRRBF-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.35
Rot. Bonds5

About 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide

4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide (PubChem CID 47827117) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
PubChem CID47827117
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide
SMILESCCCOC1CCCN(C(=O)c2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C16H22N2O2S/c1-2-10-20-14-4-3-9-18(11-14)16(19)13-7-5-12(6-8-13)15(17)21/h5-8,14H,2-4,9-11H2,1H3,(H2,17,21)
InChIKeyOWTATVUWZNRRBF-UHFFFAOYSA-N
XLogP2.35
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3-propoxypiperidine-1-carbonyl)pyridine-3-carbothioamide
CID 63748316
(4-chlorophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029094
(4-bromophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 46029100
[4-(chloromethyl)phenyl]-(3-propoxypiperidin-1-yl)methanone
CID 61169758
(3,5-diaminophenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61168973
(4-amino-3-methylphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 61170146
5-[4-[(3S)-3-propoxypiperidine-1-carbonyl]phenyl]furan-2-carboxamide
CID 126452673
(4-bromo-3-hydroxyphenyl)-(3-propoxypiperidin-1-yl)methanone
CID 103872801
(4-fluorophenyl)-[3-(2-methoxyethoxy)piperidin-1-yl]methanone
CID 42844207
(2,3-dimethyl-1H-indol-5-yl)-[(3S)-3-propoxypiperidin-1-yl]methanone
CID 52537995
6-(3-ethoxypiperidine-1-carbonyl)pyridine-3-carbothioamide
CID 63748489
2-methoxy-1-[4-[4-[(3R)-3-propoxypiperidine-1-carbonyl]phenoxy]piperidin-1-yl]ethanone
CID 42306322

Frequently Asked Questions

What is the IUPAC name of 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide?
The IUPAC name of 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide (CID 47827117) is 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide is CCCOC1CCCN(C(=O)c2ccc(C(N)=S)cc2)C1.
What is the InChIKey of 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide?
The InChIKey is OWTATVUWZNRRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-2-10-20-14-4-3-9-18(11-14)16(19)13-7-5-12(6-8-13)15(17)21/h5-8,14H,2-4,9-11H2,1H3,(H2,17,21).
What are the key properties of 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide?
4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide has a molecular weight of 306.43 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propoxypiperidine-1-carbonyl)benzenecarbothioamide is sourced from PubChem (CID 47827117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).