4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide

C14H19ClN2S — CID 83227036

IUPAC4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1CCC(C)N1c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H19ClN2S/c1-3-11-6-4-9(2)17(11)13-8-10(15)5-7-12(13)14(16)18/h5,7-9,11H,3-4,6H2,1-2H3,(H2,16,18)
InChIKeyFULAAQYPPRVESL-UHFFFAOYSA-N
MW282.84 g/mol
LogP3.74
Rot. Bonds3

About 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide

4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide (PubChem CID 83227036) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
PubChem CID83227036
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
SMILESCCC1CCC(C)N1c1cc(Cl)ccc1C(N)=S
InChIInChI=1S/C14H19ClN2S/c1-3-11-6-4-9(2)17(11)13-8-10(15)5-7-12(13)14(16)18/h5,7-9,11H,3-4,6H2,1-2H3,(H2,16,18)
InChIKeyFULAAQYPPRVESL-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 53.74
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

[4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
CID 83227050
4-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylbenzenecarbothioamide
CID 83227296
[5-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanol
CID 114845830
5-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzaldehyde
CID 114844521
2-(2-ethyl-5-methylpyrrolidin-1-yl)pyridine-3-carbothioamide
CID 83226847
4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 83227295
4-chloro-2-(4-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63082012
1-[4-bromo-2-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]ethanone
CID 83218859
2-(2-ethyl-5-methylpyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbothioamide
CID 83219536
4-chloro-2-(3-ethoxypiperidin-1-yl)benzenecarbothioamide
CID 63093328
2-(2-ethyl-5-methylpyrrolidin-1-yl)aniline
CID 83218413
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
The IUPAC name of 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide (CID 83227036) is 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
The canonical SMILES for 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide is CCC1CCC(C)N1c1cc(Cl)ccc1C(N)=S.
What is the InChIKey of 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
The InChIKey is FULAAQYPPRVESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-3-11-6-4-9(2)17(11)13-8-10(15)5-7-12(13)14(16)18/h5,7-9,11H,3-4,6H2,1-2H3,(H2,16,18).
What are the key properties of 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide?
4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide has a molecular weight of 282.84 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 83227036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).