4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide

C16H21N3OS — CID 64801309

IUPAC4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESCCC(CC)n1ccc(COc2ccc(C(N)=S)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-3-14(4-2)19-10-9-13(18-19)11-20-15-7-5-12(6-8-15)16(17)21/h5-10,14H,3-4,11H2,1-2H3,(H2,17,21)
InChIKeyFFRQZJKBPWRDPM-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.46
Rot. Bonds7

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

4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide (PubChem CID 64801309) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide
PubChem CID64801309
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide
SMILESCCC(CC)n1ccc(COc2ccc(C(N)=S)cc2)n1
InChIInChI=1S/C16H21N3OS/c1-3-14(4-2)19-10-9-13(18-19)11-20-15-7-5-12(6-8-15)16(17)21/h5-10,14H,3-4,11H2,1-2H3,(H2,17,21)
InChIKeyFFRQZJKBPWRDPM-UHFFFAOYSA-N
XLogP3.46
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.46
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

2-[4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]acetonitrile
CID 64800919
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]aniline
CID 64799429
4-[(1-cyclopentylpyrazol-3-yl)methoxy]benzenecarbothioamide
CID 64801308
3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]pyridine
CID 112558733
(1R)-1-[4-[(1-propan-2-ylpyrazol-3-yl)methoxy]phenyl]propan-1-ol
CID 64773103
1-[4-[(1-butan-2-ylpyrazol-3-yl)methoxy]phenyl]ethanol
CID 64783982
4-(pyridin-2-ylmethoxy)benzenecarbothioamide
CID 24690240
3-[(4-bromophenoxy)methyl]-1-butan-2-ylpyrazole
CID 64801510
4-[(4-ethylphenoxy)methyl]benzenecarbothioamide
CID 7745351
2-(1-pentan-3-ylpyrazol-3-yl)ethanimidamide
CID 64784152
4-[(4-butan-2-ylphenoxy)methyl]benzenecarbothioamide
CID 107664941
N-methyl-1-[3-[(1-pentan-3-ylpyrazol-3-yl)methoxy]phenyl]methanamine
CID 64801948

Frequently Asked Questions

What is the IUPAC name of 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The IUPAC name of 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide (CID 64801309) is 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The canonical SMILES for 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide is CCC(CC)n1ccc(COc2ccc(C(N)=S)cc2)n1.
What is the InChIKey of 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide?
The InChIKey is FFRQZJKBPWRDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-3-14(4-2)19-10-9-13(18-19)11-20-15-7-5-12(6-8-15)16(17)21/h5-10,14H,3-4,11H2,1-2H3,(H2,17,21).
What are the key properties of 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide?
4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide has a molecular weight of 303.43 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-pentan-3-ylpyrazol-3-yl)methoxy]benzenecarbothioamide is sourced from PubChem (CID 64801309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).