4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide

C14H18FNOS — CID 66321774

IUPAC4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COCC2CCCC2)c(F)c1
InChIInChI=1S/C14H18FNOS/c15-13-7-11(14(16)18)5-6-12(13)9-17-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H2,16,18)
InChIKeyCERJRZIQAUQJAG-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.17
Rot. Bonds5

About 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide

4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide (PubChem CID 66321774) has the molecular formula C14H18FNOS and a molecular weight of 267.37 g/mol. Its IUPAC name is 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
PubChem CID66321774
Molecular FormulaC14H18FNOS
Molecular Weight267.37 g/mol
Exact Mass267.11
IUPAC Name4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(COCC2CCCC2)c(F)c1
InChIInChI=1S/C14H18FNOS/c15-13-7-11(14(16)18)5-6-12(13)9-17-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H2,16,18)
InChIKeyCERJRZIQAUQJAG-UHFFFAOYSA-N
XLogP3.17
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-(oxan-4-ylmethoxymethyl)benzenecarbothioamide
CID 62384281
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarboximidamide
CID 66321784
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
4-(cyclopentylmethoxy)-3-fluorobenzenecarbothioamide
CID 66322191
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
3-fluoro-4-(2,2,2-trifluoroethoxymethyl)benzenecarbothioamide
CID 24709272
3-fluoro-4-(3-methoxypropoxymethyl)benzenecarbothioamide
CID 54936205
3-fluoro-4-(2-methoxyethoxymethyl)benzenecarbothioamide
CID 24706679
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791
4-[(4-chlorophenyl)methoxymethyl]-3-fluorobenzenecarbothioamide
CID 65126216
3-fluoro-4-(oxan-4-yloxymethyl)benzenecarbothioamide
CID 61287587

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide (CID 66321774) is 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(COCC2CCCC2)c(F)c1.
What is the InChIKey of 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide?
The InChIKey is CERJRZIQAUQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNOS/c15-13-7-11(14(16)18)5-6-12(13)9-17-8-10-3-1-2-4-10/h5-7,10H,1-4,8-9H2,(H2,16,18).
What are the key properties of 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide?
4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide has a molecular weight of 267.37 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylmethoxymethyl)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 66321774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).