4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide

C16H19N3OS — CID 64801308

IUPAC4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C16H19N3OS/c17-16(21)12-5-7-15(8-6-12)20-11-13-9-10-19(18-13)14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,17,21)
InChIKeyZTIRZJGKXRZIRG-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.21
Rot. Bonds5

About 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide

4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide (PubChem CID 64801308) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide
PubChem CID64801308
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC Name4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCc2ccn(C3CCCC3)n2)cc1
InChIInChI=1S/C16H19N3OS/c17-16(21)12-5-7-15(8-6-12)20-11-13-9-10-19(18-13)14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,17,21)
InChIKeyZTIRZJGKXRZIRG-UHFFFAOYSA-N
XLogP3.21
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.21
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

1-[4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 64801364
4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide
CID 64801309
3-bromo-5-[(1-cyclopentylpyrazol-3-yl)methoxy]aniline
CID 103588284
3-[(3-chlorophenoxy)methyl]-1-cyclohexylpyrazole
CID 64779344
1-cyclopentyl-3-(3,3,3-trifluoropropoxymethyl)pyrazole
CID 122171879
1-[(1-cyclopentylpyrazol-3-yl)methoxy]-2-methylpropan-2-amine
CID 64784388
[2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-methylphenyl]methanamine
CID 64800598
[3-chloro-4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801737
[3-bromo-4-[(1-cyclopentylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64800020
4-(pyridin-2-ylmethoxy)benzenecarbothioamide
CID 24690240
ethyl 5-[(1-cyclopentylpyrazol-3-yl)methoxy]-1H-pyrazole-4-carboxylate
CID 167988724
[2-[(1-cyclopentylpyrazol-3-yl)methoxy]-5-methylphenyl]methanol
CID 64785535

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide (CID 64801308) is 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide is NC(=S)c1ccc(OCc2ccn(C3CCCC3)n2)cc1.
What is the InChIKey of 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The InChIKey is ZTIRZJGKXRZIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c17-16(21)12-5-7-15(8-6-12)20-11-13-9-10-19(18-13)14-3-1-2-4-14/h5-10,14H,1-4,11H2,(H2,17,21).
What are the key properties of 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide?
4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide has a molecular weight of 301.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 64801308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).